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)
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
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:
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
"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
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...)
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...)? 🤔
➡️
✨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 🔗
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
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
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
🍻
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 👀📖👇
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
👋 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!😃
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! 👀🔥
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 🎆🤩
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 💻☀️🔌🌍
"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 🔥🔥🔥
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 👋
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
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!
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.
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
🌄
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 🍸🍹🏖️...
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
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
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!
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
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...
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
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🔍
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
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 ➡️
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!
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! 🔍
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...)
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
Check out my article on High-Throughput Material Modelling for Energy Technologies💻⚙️🧪 in the Spring 2020 edition of the Energy Journal
@JournalEnergy
💡🔋🌍
#compchem
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:
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 👨🔬
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
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!
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
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)
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:
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! ⚽️⚛️
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! 👷
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 😵💫
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
🗣️📝️
@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
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 🧪
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)
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!
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!
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
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! 🗣
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
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
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
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: )
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
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? ⏳💨😢
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!🤩
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
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!
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 🗳:
📢 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
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
"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
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!
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:
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! 🔍
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!
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! 🧪🔬👨💻
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
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
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! 🛠
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:
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 🛠
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: 🎥🗣
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
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
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