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Seán Kavanagh Profile
Seán Kavanagh

@Kavanagh_Sean_

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Theoretically a material scientist at Imperial College & UCL 🧪👨‍🔬 via @CDT_ACM , from @tcddublin 🇮🇪 Making moves and figuring it out as we go... ♟🎯🧬

London
Joined June 2019
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@Kavanagh_Sean_
Seán Kavanagh
2 months
Our comprehensive i̶n̶-̶h̶o̶u̶s̶e̶ defect modelling python package 𝙙𝙤𝙥𝙚𝙙 is now fully live!⚛️ 𝙙𝙤𝙥𝙚𝙙 implements the defect simulation workflow in an efficient and user-friendly, yet powerful and fully-flexible, manner. See 🧵 for features (1/n)
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Standard defect calculations can give incorrect, metastable structures ❌ We saw this in every material looked at (Sb2Se3, TiO2, Si, CdTe, ZnO, GaAs, CeO2...), and tackle w/ a cheap + effective (>95%✅) PES search method🔍 @ireaml @lonepair @scanlond81
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@Kavanagh_Sean_
Seán Kavanagh
1 year
Better late than never 😅 Here's my #RSCPoster on ultra-strong Frenkel excitons in vacancy-ordered d0 perovskites 💪⚛ To be presented in person at #APSMarch next week! PS: Anyone who knows me knows this lack of punctuality is highly unusual! Article:
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Bismuth-based PV is back in the game! ⚽️ In our joint study w/ @ICFOnians , we show that controlling site disorder can optimise absorption for ultrathin AgBiS₂ ➡️ best performing Bi-based solar cells to date (η=9%)⚡️ @lonepair @scanlond81 @NaturePhotonics
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@Kavanagh_Sean_
Seán Kavanagh
2 years
"If you only believe what's written in the books, that's religion not science" -- Dan Shectman (Nobel Chemistry Laureate 2011, for discovering quasi-crystals) @lindaunobel #LINO22
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@Kavanagh_Sean_
Seán Kavanagh
5 months
Band unfolding can be a pain😩 But powerful insights to electronic structure in disordered/alloyed/doped materials, surfaces, interfaces... ➡️ easyunfold; streamlined calc setup/parsing, wide analysis functionality (orbital/site-projected, eff mass...)
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Element substitution is our primary materials design strategy, and has led to vacancy-ordered A₂BX₆ as one of the highest performing Pb-free perovskites 📈 But what happens when B's valence orbitals go from 𝙨 (Sn, Pb, Ge...) to 𝙙 (Ti, Zr, Hf...)? 🤔 ➡️
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@Kavanagh_Sean_
Seán Kavanagh
3 years
A long while in the making, it's great to see our work on mixed-valent Sn doping A₂B₃X₉ perovskites on the front cover! 🤩 Big collab w/ @UCLChemistry @Robert_Palgrave @scanlond81 , @ImpMaterials @lonepair and @Cambridge_Uni @DeptofPhysics @SamStranks @StranksLab @GreyGroupCam
@ChemicalScience
Chemical Science
3 years
✨Issue 44 is HERE ✨ and the first of our #ChemSciCovers is by Robert G. Palgrave et al. this week. Enhanced visible light absorption in layered Cs3Bi2Br9 through mixed-valence Sn(ii)/Sn(iv) doping is free here 🔗
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@Kavanagh_Sean_
Seán Kavanagh
3 months
Differences in absorption due to (photo-)excitation, doping, alloying... can provide useful expt signatures for (changes in) electronic structure ⚛️ Meet PyTASER⚡ ➡️ Python software to simulate transient/differential absorption spectra (TAS/DAS) from electronic structure calcs
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@Kavanagh_Sean_
Seán Kavanagh
2 years
I had way too much fun messing around with PowerPoint while procrastinating making my slides for the @scanlond81 SMTG group meeting last week 😅 Getting the ground-state defect structure is important! @ireaml @lonepair
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@Kavanagh_Sean_
Seán Kavanagh
2 years
2 years in and many virtual talks later, finally got up in front of real people and talked about science 🧪⚛️... And it didn't go terribly! 😅 #F21MRS got me hooked 🪝, can't wait for the next one @Materials_MRS 🍻
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@Kavanagh_Sean_
Seán Kavanagh
1 year
Vacancy-ordered perovskites (A₂BX₆) are more like molecular crystals than semiconductors in many ways ➡️ crazy strong exciton binding (~1 eV) despite low bandgaps (~1-3 eV)! Also if you like monster calcs (GW @HSE +SOC+BSE w/dense kpoints, x6 (B=Sn/Ti, X=I/Br/Cl)), then 👀📖👇
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@JPhysChem
The Journal of Physical Chemistry
1 year
Kavanagh et al. reveal Frenkel excitons in vacancy-ordered double perovskites :mag: resolving expt/theory discrepancy & showing the importance of orbital character & electronic dimensionality in lead-free perovskites. @Kavanagh_Sean_ @lonepair @scanlond81
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@Kavanagh_Sean_
Seán Kavanagh
1 year
👋 We're in town for #APSMarch ! Presenting ShakeNBreak () tmrw Mon 3.36 pm, Room 319 (start of D41.2) + poster Tues, Frenkel excitons in vacancy-ordered perovskites poster T00.341 on Thurs @scanlond81 @JWillis__ @BastienGrosso about too, come say hello!😃
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@Kavanagh_Sean_
Seán Kavanagh
9 months
Vacancy-ordered double perovskites show intriguing properties; incl strong excitons and weak inter-octahedral hybridisation. Collab-ing w/ICFO🇪🇸 we show room temp miscibility, additivity & tunable stability w/cation mixing (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br)
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@Kavanagh_Sean_
Seán Kavanagh
2 years
A massive congrats to @scanlond81 for receiving the UCL Student Choice Award for Excellent Personal Tutoring!! 🎉🥳 Fully deserved 💯🥇 Not the first time either, heard he won a few years ago too! 👀🔥
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@UCL_teaching
UCL teaching
2 years
The Student Choice Award for Excellent Personal Tutoring goes to...David Scanlon #UCLEducationAwards2022
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Delighted to be here @MPIEisen 🇩🇪 for a monthlong research stay with Christoph Freysoldt via the 'Coffee with Max Planck' travel award ☕️👨🏼‍🔬 After ~2 years of lockdown, working abroad and collaborating (with physicists⚛😳) on exciting defect questions is 🎆🤩
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@Kavanagh_Sean_
Seán Kavanagh
3 years
First solo-theory paper of my PhD with @lonepair and @scanlond81 ! We find non-radiative recombination at cadmium vacancies reduces PV efficiency by over 5% in untreated CdTe – a result of metastability and anharmonicity in defect PESs 💻☀️🔌🌍
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@Kavanagh_Sean_
Seán Kavanagh
4 years
"At least 50% of the machine learning papers I see regarding electronic structure theory are junk, and do not meet the minimal standards of scientific publication." - Kieron Burke during the concluding discussion of the RSC Faraday Discussions 🔥🔥🔥
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@Kavanagh_Sean_
Seán Kavanagh
3 years
The first of hopefully many Fall trips to Boston! 🍂🍁🧦 Looking forward to the week of @Materials_MRS #F21MRS talks ⚛️, 'networking' 🍻 and sightseeing 🍃🤩 ahead! Hit me up if you're in town and we haven't met 👋
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@Kavanagh_Sean_
Seán Kavanagh
1 year
Check out @anicolson1 's preprint on mixed 𝘴𝘵𝘢𝘵𝘪𝘤 and 𝘥𝘺𝘯𝘢𝘮𝘪𝘤 disorder in mixed-metal chalcohalide Sn₂SbS₂I₃!🤯 Disorder easily accessible in these materials, with annealing (~300℃) dropping the bandgap by 0.4 eV to 1.5 eV, ideal for PV
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@Kavanagh_Sean_
Seán Kavanagh
4 years
Here's my #RSCPoster on the 'Band Alignment of Lead-Free Antimony and Bismuth Silver-Halide Double Perovskites'. ☀🔌🌄 Great idea for a zero-carbon global conference! 🌏✈👨‍💻👨‍🔬 #RSCEnergy @Robert_Palgrave #RSCMat #RSCInorg #RSCPoster2020 @CDT_ACM @UCLChemistry @ImpMaterials
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Delighted to be invited to the #LINO22 Nobel Laureate meeting! 🎉🧪 Thanks to @ucl @UCLChemistry @royalsociety for the nomination! 🙌 Looking forward to meeting other young scientists and gaining wisdom from the Nobel Laureates!
@lindaunobel
Lindau Nobel Laureate Meetings
2 years
611 young scientists from 91 countries will participate in the 71st Lindau Nobel Laureate Meeting! 🥳 We're excited to welcome them all to #LINO22 – and hopefully most of them to Lindau for the first on-site meeting since 2019.
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@Kavanagh_Sean_
Seán Kavanagh
3 months
Was great to give a talk yesterday at @MIT @mit_nano on modelling defects and how to better relate theory and expt 🤝 Also the free food was great, Boston (/the US?) is crazy expensive 🥲💸 Despite a turbulent past, we're all friends now it seems @mit_dmse @TCD_physics 🌄
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Fun, engaging (and tiring 😴) week at #S22MRS done and dusted ✅ Great to meet so many colleagues, new friends + old ones @TCD_Chemistry @NicolosiGroup , plus being told by @SimonianTigran that my public speaking isn't as rough as it was in undergrad 😅 Time for some 🍸🍹🏖️...
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@Kavanagh_Sean_
Seán Kavanagh
7 months
Now online! Vacancy-ordered double perovskites show intriguing properties, yielding room temp miscibility, additivity & tunable stability w/cation mixing -> high-entropy (excitonic) semiconductors🤯 Theory + expt study (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br, Cl)
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@Kavanagh_Sean_
Seán Kavanagh
9 months
These extremely low mixing enthalpies for (homovalent) cations in these unusual compounds facilitates their 𝘳𝘰𝘰𝘮-𝘵𝘦𝘮𝘱𝘦𝘳𝘢𝘵𝘶𝘳𝘦 synthesis as high-entropy semiconductors 🤯 -- reported in Nature a couple weeks ago
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@Kavanagh_Sean_
Seán Kavanagh
2 years
If defects are your thing and you're at #F22MRS , come catch my talk on symmetry-breaking and defect structure searching with ShakeNBreak @ireaml @lonepair @scanlond81 – Thursday 9.45 AM (SF06.09.05) at Sheraton Fairfax, 3rd Floor
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@Kavanagh_Sean_
Seán Kavanagh
4 years
First conference talk done and dusted ☑️✌️ Thanks @nanoGe_Conf @hybridLinn for the opportunity! #COMPER also featured some great talks from @oprezhdo @JarvistFrost @julia_wiktor @BasitaDas @MarinaRFilip
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@Kavanagh_Sean_
Seán Kavanagh
4 years
And we're off! 💥🏃 Delighted to see my first, first-author paper published! 🍾👨🏻‍💻 See my recorded conference talk for this work on bandgap lowering in double perovskites @ for a 10 min summary if you're interested ✌️ Thanks again to all involved!
@RobertHoye4
Robert Hoye
4 years
Our latest work published! Here, we show how the band gap of Sb-Bi double perovskites can be lower than those of the pure compounds due to non-linear mixing of atomic orbitals. Fun collaboration with @Kavanagh_Sean_ @scanlond81 @lonepair and others
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@Kavanagh_Sean_
Seán Kavanagh
3 months
Just another metal oxide TCO? 🤔 Nope! Interesting features of F:Sb₂O₅: - +5 Sb(V) cation (c.f. +2/3/4 for conventional post-TM TCOs) ➡️ very large IP & EA ➡️ band alignment diversity (1/n) – brief thread...
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@scanlond81
David Scanlon
3 months
Just out in @ChemMater - a #compchem prediction of a new transparent conducting oxide Great work from @Ke_Li_23 , @Kavanagh_Sean_ and @JWillis__ . @UoBChemistry @uob_bear @ARCHER2_HPC . Now the challenge to my experimental friends is to prove us right....
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@Kavanagh_Sean_
Seán Kavanagh
5 months
Band/orbital engineering can be a powerful tool to enhance thermoelectric performance 𝘡𝘛 (primarily via Seebeck coefficient). Wenzhen finds substituting Sb 𝘱 w/ Sc 𝘥 in (Sb/Sc)₂Si₂Te₆ yields massively increased band degeneracy (1 ➡️ 18 🤯) and thus greatly improved 𝘡𝘛
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@scanlond81
David Scanlon
5 months
First preprint of 2024, excellent work from visiting CSC student Wenzhen, @Kavanagh_Sean_ and @KieranBSpooner on understanding the importance of orbital engineering for new high performance thermoelectrics. @UoBChemistry @uob_bear @ARCHER2_HPC
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@Kavanagh_Sean_
Seán Kavanagh
1 year
Finally online!🤩 @ireaml 's tour de force on symmetry-breaking and energy-lowering reconstructions at defects across many materials/chemistries🧪 (missed by the standard supercell approach!!) You won't find this if you don't go looking! ➡️ ShakeNBreak🔍
@Kavanagh_Sean_
Seán Kavanagh
2 years
Standard defect calculations can give incorrect, metastable structures ❌ We saw this in every material looked at (Sb2Se3, TiO2, Si, CdTe, ZnO, GaAs, CeO2...), and tackle w/ a cheap + effective (>95%✅) PES search method🔍 @ireaml @lonepair @scanlond81
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Great to be back! #f22mrs @Materials_MRS
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Defect structures are hard to predict 😩 It's been a pleasure to supervise @ireaml 's Msc project (with @scanlond81 ) on tackling this issue 👩‍🔬 Free access link to our @Matter_CP Preview on the importance of this behaviour for correct defect properties ➡️
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@scanlond81
David Scanlon
3 years
In my group we try to champion independence, so here is an independent preview in matter authored by my talented MSc student Irea and supervised by my 2nd year PhD student @Kavanagh_Sean_ : thanks to @CranfordMATTER for giving them the opportunity!
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@Kavanagh_Sean_
Seán Kavanagh
1 year
Have you seen @Xinwei_Wang_ 's preprint on 𝟒-𝐞𝐥𝐞𝐜𝐭𝐫𝐨𝐧 negative-U (yes 𝟒!) behaviour in antimony selenide (Sb₂Se₃)? Missed with standard defect calculations – requires structure searching (ShakeNBreak) to find it! 🔍
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@Kavanagh_Sean_
Seán Kavanagh
2 months
@1stbz and I made a tutorial for easyunfold – our python toolkit for band structure unfolding, plotting & eff masses Have a look if you're interested! 👀 @scanlond81 @tyc_london @UCLChemistry
@Kavanagh_Sean_
Seán Kavanagh
5 months
Band unfolding can be a pain😩 But powerful insights to electronic structure in disordered/alloyed/doped materials, surfaces, interfaces... ➡️ easyunfold; streamlined calc setup/parsing, wide analysis functionality (orbital/site-projected, eff mass...)
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@Kavanagh_Sean_
Seán Kavanagh
5 years
My first calculated band structure as a theoretical chemist! It's Cs2AgSbBr6, a mixed-metal double perovskite. Exciting times 🧪👨‍🔬🔥🔥
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Me: How do maintain your work-life balance? Louis Ignarro (Nobel Prize, Medicine 1998): I buy a sports car every few years... And I travel 😂 #LINO22 @lindaunobel
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@Kavanagh_Sean_
Seán Kavanagh
3 years
And thanks to my not one, but TWO great mentors @scanlond81 @lonepair !! 👨‍🏫 Two years in and time is flying 🚀⏳💨 Paper links here if interested:
@scanlond81
David Scanlon
3 years
Delighted that @Kavanagh_Sean_ has been awarded not one, but TWO Graduate Student Awards at the recent eMRS Fall meeting! Well done Seán!! @lonepair @UCLChemistry @UCLFutureMat @UCLChemLight @ImpMaterials @CDT_ACM #proudsupervisor
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@Kavanagh_Sean_
Seán Kavanagh
4 years
Check out my article on High-Throughput Material Modelling for Energy Technologies💻⚙️🧪 in the Spring 2020 edition of the Energy Journal @JournalEnergy 💡🔋🌍 #compchem
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@Kavanagh_Sean_
Seán Kavanagh
2 years
It may not be spooky, 👻 but the original cover draft will always have a special place in our hearts ❤️ @Robert_Palgrave @ChemicalScience
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@ChemicalScience
Chemical Science
2 years
👻Next for our spooky covers is a paper by @Kavanagh_Sean_ @Robert_Palgrave @scanlond81 @lonepair @SamStranks @DominikJKubicki @KrishanuSays and co-authors. A novel mixed valency ion doped vacancy-ordered triple perovskite, Sn:Cs3Bi2Br9, is discussed. 🔗
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Great to see our work highlighted on the front cover of @MaterHoriz ! 🤩 Look at those electrons and holes and zooming around 🏎💨(in a polarisation field ⚡️) @lonepair @scanlond81 @c_n_savory
@MaterHoriz
Materials Horizons
3 years
Issue 10 for @MaterHoriz is out now! Check out the front cover: Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn2SbS2I3 by David O. Scanlon, Aron Walsh and colleagues Read the article here:
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@Kavanagh_Sean_
Seán Kavanagh
1 year
Great end to a hectic week at #f22mrs ! ShakeNBreak published the same morning as our @Materials_MRS talk on it 🙌 Thanks to @rachel_kurchin and @GangTang7 & @mkhorton for editing and reviewing! @ireaml @lonepair @scanlond81
@JOSS_TheOJ
JOSS
2 years
Just published in JOSS: 'ShakeNBreak: Navigating the defect configurational landscape'
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@Kavanagh_Sean_
Seán Kavanagh
8 months
Tired of screening studies that propose some candidates without follow up?😩 Check out our work led by Yu Kumagai 🇯🇵 on screening a new potential optoelectronic materials (alkali mono-pnictides; MPn, e.g. NaP), followed up with defect analysis ⚛️, recombination calcs 🌀& expt 👨‍🔬
@PRX_Energy
PRX Energy
8 months
In a new article from Yu Kumagai and Haruhiko Morito @Kinpro5 , @Kavanagh_Sean_ , @lonepair , @scanlond81 , and collaborators, theory and experiment are combined to unveil a class of solar cell materials in an effort to improve power conversion efficiency
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@Kavanagh_Sean_
Seán Kavanagh
2 years
How important are 𝘮𝘦𝘵𝘢𝘴𝘵𝘢𝘣𝘭𝘦 defects in PV materials? 🤔 Now out incl peer discussion from @Faraday_D Emerging PV 2022 From my time @MPIEisen 🇩🇪 w/Christoph Freysoldt & usual suspects @scanlond81 @lonepair If defects are your thing, check it out!
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@Kavanagh_Sean_
Seán Kavanagh
9 months
These extremely low mixing enthalpies for (homovalent) cations in these unusual compounds facilitates their 𝘳𝘰𝘰𝘮-𝘵𝘦𝘮𝘱𝘦𝘳𝘢𝘵𝘶𝘳𝘦 synthesis as high-entropy semiconductors 🤯 -- reported in Nature a couple weeks ago
@Kavanagh_Sean_
Seán Kavanagh
9 months
Vacancy-ordered double perovskites show intriguing properties; incl strong excitons and weak inter-octahedral hybridisation. Collab-ing w/ICFO🇪🇸 we show room temp miscibility, additivity & tunable stability w/cation mixing (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br)
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@Kavanagh_Sean_
Seán Kavanagh
1 month
I'll be giving a quick overview of 𝒅𝒐𝒑𝒆𝒅 at my @Materials_MRS talk tomorrow; 11.15 AM, EN11.05, Room 335 Stop by if you're interested! #S24MRS
@Kavanagh_Sean_
Seán Kavanagh
2 months
Our comprehensive i̶n̶-̶h̶o̶u̶s̶e̶ defect modelling python package 𝙙𝙤𝙥𝙚𝙙 is now fully live!⚛️ 𝙙𝙤𝙥𝙚𝙙 implements the defect simulation workflow in an efficient and user-friendly, yet powerful and fully-flexible, manner. See 🧵 for features (1/n)
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@Kavanagh_Sean_
Seán Kavanagh
4 years
Great day at the TYC 2020 Conference @KingsCollegeLon ; chaired a session👨‍⚖️, spoke with @BoothGroupKCL and others about my research 👨🏼‍🔬🤔, and won best poster! 🎉🥇(Representing SMTG @scanlond81 & WMD @lonepair ) 🌍🤖
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@Kavanagh_Sean_
Seán Kavanagh
4 years
Many double perovskites have electronic gaps too large for photo-voltaics/catalysis 🚫☀️😢 In collab w/ @RobertHoye4 @Robert_Palgrave Prof Friend @DeptofPhysics @Cambridge_Uni @scanlond81 @lonepair , we demonstrate a new approach to reduce these bandgaps 👨‍🔬⬇️🌈 #practicerounds
@scanlond81
David Scanlon
4 years
Happy to share the first paper from @Kavanagh_Sean_ who is a 1st year PhD student joint between my group and @lonepair 's on the @CDT_ACM . @UCLChemistry @uclmaps @TCD_Chemistry @ImpMaterials . Fun collab with @RobertHoye4 's group!🇮🇪
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@Kavanagh_Sean_
Seán Kavanagh
3 years
First trifecta collab of the @CDT_ACM with @tcddublin @imperialcollege and @ucl 🎓🏫 We look at tuning SnO morphologies for battery applications 🧪💻🔋 Great to work with Sonia, @NicolosiGroup @joaocmcoelho @PrinceOfDublin (& @lonepair @scanlond81 ofc)!
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@Kavanagh_Sean_
Seán Kavanagh
3 months
If you're at #APSMarch and interested in defects, check out my talk tomorrow opening the F05 session (at 8am 😬😬, L100E), on 𝒅𝒐𝒑𝒆𝒅 – our comprehensive defect modelling package. Documentation here:
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Thanks to my supervisors and mentors @lonepair and @scanlond81 , and everyone in the Walsh and Scanlon research groups! 👨🏼‍🔬👩‍💻👾🧪 Extremely grateful to be surrounded by world-class researchers! ⚽️⚛️
@scanlond81
David Scanlon
3 years
Congrats to @Kavanagh_Sean_ for winning the 2nd year Computational Chemistry PhD student poster prize @UCLChemistry . @ImpMaterials @CDT_ACM @tyc_london
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Code to implement available here: Compatible with VASP, CASTEP, FHI-AIMs, Quantum Espresso and CP2K, and takes only one or two lines of code to run! 🏃 Docs and tutorials incoming! 👷
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@Kavanagh_Sean_
Seán Kavanagh
5 months
Can we go further 𝘱𝘰𝘴𝘵 transition metal than Cd/In/Sn for TCOs? Looks like it! @Ke_Li_23 's work on Sb₂O₅ finds fluorine to be a shallow donor (F_O^+1), large V_Sb reconstructions (O trimer and split vacancy, dep. on charge) and super large EA due to Sb^+5 😵‍💫
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@scanlond81
David Scanlon
5 months
Last preprint of 2023, @Ke_Li_23 's first paper, predicting a new Sb(V)-based TCO. @UoBChemistry @uob_bear @ARCHER2_HPC @Kavanagh_Sean_ @JWillis__ .First paper of the PRAETORIAN project @UKRI_News @ERC_Research
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@Kavanagh_Sean_
Seán Kavanagh
1 year
Catch me at Poster #217 if you want to chat about ShakeNBreak! ⚛️ (Or anything else defect related ofc! 🤓) #APSMarch @ireaml @lonepair @scanlond81
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Thanks for having me @MPIEisen ! It was a great collaboration and I learned plenty working with Christoph (Freysoldt)! 🧠 Work to be submitted and presented this July @RoySocChem @Faraday_D 🗣️📝️
@MPISusMat
Max Planck Institute for Sustainable Materials
2 years
@Kavanagh_Sean_ , PhD at @imperialcollege , visited us in Dec to work with our group leader Christoph Freysoldt on #modelling defect behaviour. The visit was financed by our 'Coffee with Max Planck’ seminar series. @Kavanagh_Sean_ - hope you enjoyed your stay and keep in touch :D
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@Kavanagh_Sean_
Seán Kavanagh
4 years
What's so great about perovskites? 📈🔆Can we learn from their success to design stable, non-toxic alternatives that rival their performance? 👨🏼‍🔬☣️❌In yet another great collab with @RobertHoye4 , we look at current work and future directions for perovskite-inspired materials 🧪
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@scanlond81
David Scanlon
4 years
Latest preprint, a review on perovskite inspired materials, brilliantly led by @RobertHoye4 , excellent work by @Kavanagh_Sean_ and Yi-Teng, another collaboration with @lonepair ! @UCLChemistry @DiamondLightSou @ImpMaterials
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Orbital chemistry is key! (Even w/disorder) Another isovalent (q=+1) but hetero-orbital (d¹⁰𝙨⁰ -> 𝙨⁰) story; what happens when A = Ag⁺ -> Na⁺ in cation-disordered ABiS₂? Antibonding ➡️ Nonbonding VBM ➡️ Strong absorption🚨 ➡️ Fast trapping ⚡ ➡️ Slow carrier decay (>1µs)
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@RobertHoye4
Robert Hoye
2 years
Delighted to see our work on NaBiS2 solar absorbers published in @NatureComms ! Very well done to all authors, especially to my co-supervised student @YTHuang17 , and our collaborator @Kavanagh_Sean_ for leading the experimental-computational work!
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@Kavanagh_Sean_
Seán Kavanagh
1 year
What happens when a physicist does chemistry? ➡️ They reveal not 1 but 2(!) types of tunable disorder (𝘴𝘵𝘢𝘵𝘪𝘤 and 𝘥𝘺𝘯𝘢𝘮𝘪𝘤 😵‍💫) in a mixed-metal chalcohalide; Sn₂SbS₂I₃ Findings applicable to the wider family of Sn/Pb, Sb/Bi, S/Se, I/Br/Cl analogues. Have a look!
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@anicolson1
Adair Nicolson
1 year
First paper of the PhD is finally out 🎉 It was great to collaborate with so many on it! Would like to thank all the feedback received on the preprint and from the reviewers, the comments really helped to improve it! @CDT_ACM
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@Kavanagh_Sean_
Seán Kavanagh
26 days
Great work by @agsquires using structure searching to understand oxygen dimerization (O formation) in Li cathodes (LiNiO2)!
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@scanlond81
David Scanlon
26 days
Just out @ChemRxiv , we use defect structure searching at high state of charge to understand oxygen dimerization in LiNiO2. Great work by @agsquires , @Kavanagh_Sean_ @c_n_savory and Lavan (not on twitter), funded by @FI_Futurecat . @UoBChemistry @uob_bear .
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Check out our work on an emerging 'perovskite-inspired' material; Sn₂SbS₂I₃! 🔎🧪 Ft. RPA energies, phonon dispersions and ab-initio MD to query (polarisation) stability ⎍↕️ Potentially defect tolerant? 12-min YouTube talk here if you're interested! 🗣
@lonepair
Aron
3 years
A bold prediction that Sn₂SbS₂I₃ - a candidate for thin-film photovoltaics - is non-centrosymmetric. We'd love to be proved right (or wrong). Stellar work from @Kavanagh_Sean_ co-supervised by @scanlond81 and just accepted to @MaterHoriz ! #openaccess
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Always a pleasure Boston 👨‍🔬✈️😵‍💫 Until the next one! #F22MRS @Materials_MRS
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Another presentation, another GIF... My favourite thing about being in 2 groups is getting to do twice as many presentations! 🤥 Today's GIF from the @lonepair group meeting featured the ShakeNBreak CLI and its ease-of-use 👨‍💻 @ireaml @scanlond81
@Kavanagh_Sean_
Seán Kavanagh
2 years
I had way too much fun messing around with PowerPoint while procrastinating making my slides for the @scanlond81 SMTG group meeting last week 😅 Getting the ground-state defect structure is important! @ireaml @lonepair
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Want to catch up on the state of lead-free, defect-tolerant 'perovskite inspired' materials research? Check out our *extensive* review (and feature in Nature Physics: )
@RobertHoye4
Robert Hoye
4 years
Delighted to see our comprehensive review of perovskite-inspired materials for #solarcells and beyond now published via @IOPscience Congrats to Yi-Teng, @Kavanagh_Sean_ @scanlond81 @lonepair Also see the feature in Nature Physics:
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@Kavanagh_Sean_
Seán Kavanagh
4 months
Check out @ireaml 's work combining defect structure searching (ShakeNBreak) with machine-learned force fields (M3GNet/MACE) 👀👀
@ireaml
Irea Mosquera
4 months
Defect structure searching can be computationally expensive💸, especially for high-throughput studies or materials with complex PESs. Can we accelerate it with universal machine learning force fields? Explored in @Kavanagh_Sean_ @alexganose @lonepair
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Phys Rev's first⚡️energy⚡️journal with a new sheriff in town🤠🚨 @scanlond81 making moves 🗺🕹
@lonepair
Aron
2 years
🔥BREAKING NEWS🔥 "PRX Energy Appoints Inaugural Lead Editor: David Scanlon" Wow @scanlond81 !!!
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Those pesky defects! @ACSEnergyLett #openaccess
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@scanlond81
David Scanlon
3 years
Ever wondered if defects play a large role in reducing the efficiency in solar cells? Here we show how big an influence a single V_Cd in CdTe can have! . Fantastic work from @Kavanagh_Sean_ ! @lonepair @UCLChemistry @ImpMaterials @CDT_ACM @tyc_london
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Free-to-read link here: Thanks as always to my wonderful supervisors @scanlond81 @lonepair !! 🇮🇪 #dreamteam 🏀 The 2 years have flown by ✈️ 2 more to go but why do PhDs have to go so fast? ⏳💨😢
@ImpMaterials
Imperial Materials
2 years
An international team co-led by PhD candidate @Kavanagh_Sean_ @UCLChemistry @ImpMaterials and @ICFOnians have found a novel technique to enable record-breaking efficiency in #solar cells 💡 @imperialcollege @EnergyFuturesIC Read the full article:
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Hybrid DFT on a quinary oxide surface?! 🤯 If want to see an in-depth computational investigation of two emerging candidates for photocatalytic water splitting, check out @katarinabrlec 's paper in @ACS_AEM 🖊 Groundwork much easier when you have a package like surfaxe on hand!🤩
@scanlond81
David Scanlon
2 years
Like complex quinary oxysulphides? Like photocatalysis? Like surfaces? Like DFT surface calculations with up to 640 atoms? Well then you should read @katarinabrlec 's latest paper just out in @ACS_AEM @UCLChemistry @ERC_Research
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@Kavanagh_Sean_
Seán Kavanagh
1 year
Looking forward to a busy week of science and catching up w/friends from afar @Materials_MRS #S23MRS 🌁🇺🇲 next week! Will mainly be knocking about EN02 & EL04. See you in SF!
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@Kavanagh_Sean_
Seán Kavanagh
3 years
What are defects, why are they like DNA and why is 'defect tolerant' the new buzz word? 🐝🧐 Find out in my short piece for the #ICPhDShowcase @ImperialGradSch , plus see the other fantastic entries! 👏 Video entry 🎥: Voting 🗳:
@ImperialGradSch
Imperial College Graduate School
3 years
📢 Voting is now open for the People's Choice prize at the PhD Summer Showcase! This is a great opportunity to find out more about the research being carried out by our brilliant community of PhD students! 👉 Check out the entries: #ICPhdShowcase
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@Kavanagh_Sean_
Seán Kavanagh
4 years
Another online conference, another ePoster 🖼️🖥️ Interesting research talks today at #nanoGeMeetup from @KamatlabND @MannaLiberato and others 👨🏻‍🔬🧠 Cheers to @Q_Akkerman for organising! @nanoGe_Conf
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@Kavanagh_Sean_
Seán Kavanagh
4 years
First experience of #reviewer2 ; asked some tricky questions and for extra work 😩 but ultimately made our findings and predictions even stronger 💪🍻 Not pleasant at first but certainly grateful for it in the end! #appreciateitpal
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Downtime
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Perovskite mania today at #F21MRS EQ12 with 🔥 talks from @KFrohna and @sascha_feldmann 🔮 They must be doing something right in @Cambridge_Uni @DeptofPhysics ... 👀 Beers on @StranksLab tonight though, perovskites have been solved we're told! 🍻
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@Kavanagh_Sean_
Seán Kavanagh
2 years
"I thought they were good people to work with, fun and friendly. Something people don't think about enough before starting their PhD" - How wrong I was! @lonepair @scanlond81 Just kidding ofc, has been a blast from the start. Meant it then and mean it now #blessed
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Best of luck to @scanlond81 -- shortlisted for the Excellent Personal Tutoring UCL Student's Choice Award! 🏆🔥🤞 @UCLChemistry @UCL_teaching @uclmaps
@TheUnionUCL
Students' Union UCL
2 years
Drum roll please 🥁 500 individual members of staff have been nominated, and we can now share who has made the Student Choice Awards 2022 shortlist...
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@Kavanagh_Sean_
Seán Kavanagh
2 years
You were like *this* 🤏 close @BostonLogan It's the thought that counts though! 🇮🇪 #ifyouknowyouknow
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@Kavanagh_Sean_
Seán Kavanagh
2 years
If we haven't yet met in real life and you're at #S22MRS , come say h̶e̶l̶l̶o̶ aloha! 👋🌺 @Materials_MRS
@scanlond81
David Scanlon
2 years
and to top off the most stressful day ever, @Kavanagh_Sean_ is speaking in the GSA Finalists' Special Talk Sessions –Tuesday, May 10, 2022 Session 1: Hilton Hawaiian Village, Rainbow 1 12:15 PM. Please go along and support him!
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Thanks @ImpMaterials for organising and the invitation to speak! A lot of exciting materials research going on in the department 🔬💻🔋 @CDT_ACM
@ImpMaterials
Imperial Materials
3 years
Three fantastic talks on sustainable materials for our Postdoc/PhD seminar today!🔋☀️ @Kavanagh_Sean_ @rowbrugge 👏
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Accommodation not too shabby either! @lindaunobel #LINO22
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@Kavanagh_Sean_
Seán Kavanagh
4 years
𝗣𝗲𝗿𝗼𝘃𝘀𝗸𝗶𝘁𝗲 𝗳𝗲𝘃𝗲𝗿, 𝗮𝘀 𝗰𝗼𝗻𝘁𝗮𝗴𝗶𝗼𝘂𝘀 𝗮𝘀 𝗰𝗼𝗿𝗼𝗻𝗮𝘃𝗶𝗿𝘂𝘀 🤒🌡️😷 🎯🔥✊ #𝑠𝑤𝑖𝑠ℎ𝑠𝑤𝑖𝑠ℎ #𝑤ℎ𝑜𝑖𝑠𝑡ℎ𝑖𝑠𝑚𝑎𝑛 Absolutely chuffed to see this Nature Physics article discussing our review on perovskite inspired materials. #2023 #MysticMac
@RobertHoye4
Robert Hoye
4 years
Great to see our upcoming review on perovskite-inspired materials already highlighted in Nature Physics! Read the review version on arXiv here: @Kavanagh_Sean_ @scanlond81 @lonepair @ImpMaterials @RAEngNews
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@Kavanagh_Sean_
Seán Kavanagh
4 years
Another day, another virtual conference ✌️ Thanks @EHDriscoll @SscgR for the chance to speak, and for a great event so far! #2020ECRsscg Also ft. a rake of interesting talks from @scanlond81 family members. Looking forward to a @TCD_Chemistry @CDT_ACM pal @annielovespi tomorrow!
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Thoroughly enjoyed the virtual 👾 #S21MRS @Materials_MRS 👏but hoping to attend #F21MRS in person!🤞 For anyone interested, you can catch my talks on defects in CdTe and hidden polarisation in a novel chalcohalide (Sn2SbS2I3) here:
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@Kavanagh_Sean_
Seán Kavanagh
1 year
Solid 😉 work from the Newcastle team @FrazerForrester @jquirk_cmt @jad5888 A lot of stuff moving around in batteries, so needs detailed modelling like this to get the full picture! 🔍
@jad5888
James A. Dawson
1 year
Delighted to see our @ChemMater cover for our recent study on Li3PS4. Big thanks to @Ella_Maru for the beautiful design! #MyACSCover You can read the paper here!
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@Kavanagh_Sean_
Seán Kavanagh
2 years
@scanlond81 @tcdalumni @AstonMartinF1 @tcddublin @UCLChemistry @ImpMaterials @CDT_ACM @TCD_Chemistry @tyc_london @lonepair Featuring @scanlond81 @GemmaLouDavies at the RSC awards and the time they showed up to Tball too early 🤵‍♂️💃, @lonepair meeting the @PresidentIRL @MichaelDHiggins 🤝and the parents and I looking directly into the sun on grad day 😎
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Great to see this work finally out! Mixed-valence is 🔥 Thanks to all involved, a fantastic collaborative effort 💪 Grateful to the @CDT_ACM for funding my PhD, so I can work on cool projects like this! 🧪🔬👨‍💻
@Robert_Palgrave
Robert Palgrave
3 years
Our new paper in @ChemicalScience is published today! We explore mixed valence Sn doping in Cs₃Bi₂Br₉. Thanks to @scanlond81 @SamStranks @GreyGroupCam @lonepair @Kavanagh_Sean_ Thanks also to @ChemRxiv for hosting the preprint 🧵below
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@Kavanagh_Sean_
Seán Kavanagh
3 years
If you didn't get to see it with all the live events during the conference, my #f20mrs talk on Sn-doped Triple Perovskites in collab with @Robert_Palgrave is available here till Dec 31st if you're interested! @lonepair @scanlond81
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Gone but not forgotten 🥲
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@Kavanagh_Sean_
Seán Kavanagh
4 years
Delighted and honoured to have the opportunity to speak alongside so many talented and accomplished researchers in the field 🎖️🔬😁 It's going to be a great conference! @nanoGe_Conf @hybridLinn
@SaifulChemistry
Prof Saiful Islam
4 years
Just registered for this @nanoGe_Conf online conference on computational work on halide perovskites. Looks excellent. Speakers inc @oprezhdo @JarvistFrost @MarinaRFilip @ivano_castelli @julia_wiktor @BasitaDas @Kavanagh_Sean_ Link> Organiser @hybridLinn
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Speaking of VASP 🪲🐛🪳s to watch out for, I found one where the dielectric function was incorrectly halved for spin-polarised or SOC optics calculations w/tetrahedron smearing 😬 Code origin pinpointed by @1stbz : Fixed in v6.3! 🛠
@pzarabadip
Dr Pezhman Zarabadi
2 years
Found a silly 🐞 in VASP. In short, if you use `RANDOM_SEED` in VASP and parse `vasprun.xml` using pymatgen, don't use 7-digits and higher random seed numbers. Explained in detail here:
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@Kavanagh_Sean_
Seán Kavanagh
4 years
Gave a paper talk on PyCDT for the SMTG Group Meeting @scanlond81 a couple weeks ago 🗣📢 It's a fantastic package for pre and post-processing defect calculations 💻⚙️ - on GitHub too so fully customizable 🛠
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@Kavanagh_Sean_
Seán Kavanagh
3 years
Partially-oxidised or tetravalent tin (Sn)? 🤔 Get you a material that has both. 🧪↕️ Delighted to see this work out! Thanks to all involved, especially @Robert_Palgrave for coordinating! 🙌 See my 10 minute YouTube talk on this project here: 🎥🗣
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@Robert_Palgrave
Robert Palgrave
3 years
New preprint on @ChemRxiv Enhanced visible light absorption in layered Cs3Bi2Br9 through mixed-valence Sn(II) / Sn(IV) doping We found adding mixed valance Sn to this #perovskite related material transformed the optical properties
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@Kavanagh_Sean_
Seán Kavanagh
5 years
Bit of light Sunday reading. Only halfway through but Without the Hot Air is a fantastic (free) book about the facts, feasibilities and hard numbers of sustainability. Recommended way back in the superbly-taught 3rd yr undergrad Semiconductor Physics by @OReganGroupTCD
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@Kavanagh_Sean_
Seán Kavanagh
4 years
A couple of years in the making. Fun collab with with my former supervisors Sonia and @NicolosiGroup We show how to tune the morphology of SnO nano platelets for optimal anode performance in LiBs/NaiBs @joaocmcoelho @PrinceOfDublin @lonepair @scanlond81
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@Kavanagh_Sean_
Seán Kavanagh
4 years
Honoured to be awarded the Henderson-Lloyd prize for top grades in the NPCAM degree alongside @LPrendev , a fantastic few years indeed! Catch ya at the next graduation in 4 years time 👨‍🔬🧪🏀 #4MoreYears @TCD_physics @TCD_Chemistry
@LPrendev
Lucy Prendeville
4 years
Really delighted to graduate from Nanoscience this week and share the Henderson-Lloyd prize with @Kavanagh_Sean_ . What a fantastic 4 years with @TCD_physics and @TCD_Chemistry 👩‍🔬
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@Kavanagh_Sean_
Seán Kavanagh
2 years
New sheriff in town! 🤠🔫
@NicolaSpaldin
Nicola Spaldin
2 years
Read an interview with the new Lead Editor of @PRX_Energy , David Scanlon, here: @scanlond81
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@Kavanagh_Sean_
Seán Kavanagh
4 years
Great two weeks back @TCD_AML @npcamtcd doing characterisation training with @CDT_ACM . Off home to vote before getting back to my day job in the big city 🤖👨🏼‍🔬🌍 #mrworldwide 😂
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@Kavanagh_Sean_
Seán Kavanagh
2 years
Looks set to be a great workshop on the cutting edge of defect modelling!
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@Kavanagh_Sean_
Seán Kavanagh
1 year
Promise I'll dress more professionally for my talk @scanlond81 @lonepair 🤓
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