Seán Kavanagh
@kavanaghsean.bsky.social
https://sam-lab.net
Computational chemist, physicist, material scientist? Who knows...
Asst Prof in Simulation of Energy Materials at the University of Cambridge (Chemistry)
Formerly Environmental Fellow @harvard.edu
Computational chemist, physicist, material scientist? Who knows...
Asst Prof in Simulation of Energy Materials at the University of Cambridge (Chemistry)
Formerly Environmental Fellow @harvard.edu
Just spotted this editorial on the
@apsphysics.bsky.social
DCOMP Metropolis and Rahman awards!
I was happy to share some thoughts with
André Schleife & Koblar Alan Jackson who put this editorial-interview together, along with Chris Van de Walle.
journals.aps.org/pre/abstract...
@apsphysics.bsky.social
DCOMP Metropolis and Rahman awards!
I was happy to share some thoughts with
André Schleife & Koblar Alan Jackson who put this editorial-interview together, along with Chris Van de Walle.
journals.aps.org/pre/abstract...
Editorial: DCOMP's 2025 Rahman and Metropolis Awards
Phys. Rev. E 112, 030001 (2025)
journals.aps.org
October 13, 2025 at 1:55 PM
Just spotted this editorial on the
@apsphysics.bsky.social
DCOMP Metropolis and Rahman awards!
I was happy to share some thoughts with
André Schleife & Koblar Alan Jackson who put this editorial-interview together, along with Chris Van de Walle.
journals.aps.org/pre/abstract...
@apsphysics.bsky.social
DCOMP Metropolis and Rahman awards!
I was happy to share some thoughts with
André Schleife & Koblar Alan Jackson who put this editorial-interview together, along with Chris Van de Walle.
journals.aps.org/pre/abstract...
Defect calculations have many pitfalls and key considerations for achieving good accuracy 🎯
In this perspective, we discuss these issues, how to avoid and how we can make defect simulations more reproducible – particularly important with more ML developments! 📊
chemrxiv.org/engage/chemr...
In this perspective, we discuss these issues, how to avoid and how we can make defect simulations more reproducible – particularly important with more ML developments! 📊
chemrxiv.org/engage/chemr...
Guidelines for robust and reproducible point defect
simulations in crystals
Many physical properties of functional materials are governed by their impurities rather than their bulk characteristics. Defects in
crystals can activate electronic and ionic conductivity, create act...
chemrxiv.org
September 29, 2025 at 12:23 PM
Defect calculations have many pitfalls and key considerations for achieving good accuracy 🎯
In this perspective, we discuss these issues, how to avoid and how we can make defect simulations more reproducible – particularly important with more ML developments! 📊
chemrxiv.org/engage/chemr...
In this perspective, we discuss these issues, how to avoid and how we can make defect simulations more reproducible – particularly important with more ML developments! 📊
chemrxiv.org/engage/chemr...
Reposted by Seán Kavanagh
Very gracious for David to let me off the leash on this one. Kick-started an agyrodite obsession (though I may be a bit late to the party on this one)
@agsquires.bsky.social has just published this lovely work with wolfgang zeier! pubs.acs.org/doi/10.1021/... @uobchemistry.bsky.social
March 13, 2025 at 8:26 PM
Very gracious for David to let me off the leash on this one. Kick-started an agyrodite obsession (though I may be a bit late to the party on this one)
The Dept of Chemistry at the University of Cambridge is hiring for an Assistant Professor in Theoretical Chemistry!
www.ch.cam.ac.uk/job/52637
www.ch.cam.ac.uk/job/52637
University Assistant Professor | Yusuf Hamied Department of Chemistry
Applications are invited for a University Assistant Professor to work in the area of theoretical chemistry, broadly defined, to be taken up in October 2026 (or earlier, by agreement). The successful a...
www.ch.cam.ac.uk
September 15, 2025 at 1:46 PM
The Dept of Chemistry at the University of Cambridge is hiring for an Assistant Professor in Theoretical Chemistry!
www.ch.cam.ac.uk/job/52637
www.ch.cam.ac.uk/job/52637
Reposted by Seán Kavanagh
JPhys Energy proudly presents the 2025 Emerging Leaders Collection, a showcase of groundbreaking research from early-career scientists shaping the future of energy.
Explore the collection and meet this year’s winners: ow.ly/74fs50WP55y
Explore the collection and meet this year’s winners: ow.ly/74fs50WP55y
September 1, 2025 at 1:32 PM
JPhys Energy proudly presents the 2025 Emerging Leaders Collection, a showcase of groundbreaking research from early-career scientists shaping the future of energy.
Explore the collection and meet this year’s winners: ow.ly/74fs50WP55y
Explore the collection and meet this year’s winners: ow.ly/74fs50WP55y
I will be joining the University of Cambridge as an Assistant Professor in the Yusuf Hamied Department of Chemistry! 🧪🎉
𝐈 𝐚𝐦 𝐚𝐜𝐭𝐢𝐯𝐞𝐥𝐲 𝐫𝐞𝐜𝐫𝐮𝐢𝐭𝐢𝐧𝐠 𝐬𝐭𝐮𝐝𝐞𝐧𝐭𝐬, and am very keen to support fellowship applications – visit our website for details! ⬇️
𝐈 𝐚𝐦 𝐚𝐜𝐭𝐢𝐯𝐞𝐥𝐲 𝐫𝐞𝐜𝐫𝐮𝐢𝐭𝐢𝐧𝐠 𝐬𝐭𝐮𝐝𝐞𝐧𝐭𝐬, and am very keen to support fellowship applications – visit our website for details! ⬇️
September 11, 2025 at 2:27 PM
I will be joining the University of Cambridge as an Assistant Professor in the Yusuf Hamied Department of Chemistry! 🧪🎉
𝐈 𝐚𝐦 𝐚𝐜𝐭𝐢𝐯𝐞𝐥𝐲 𝐫𝐞𝐜𝐫𝐮𝐢𝐭𝐢𝐧𝐠 𝐬𝐭𝐮𝐝𝐞𝐧𝐭𝐬, and am very keen to support fellowship applications – visit our website for details! ⬇️
𝐈 𝐚𝐦 𝐚𝐜𝐭𝐢𝐯𝐞𝐥𝐲 𝐫𝐞𝐜𝐫𝐮𝐢𝐭𝐢𝐧𝐠 𝐬𝐭𝐮𝐝𝐞𝐧𝐭𝐬, and am very keen to support fellowship applications – visit our website for details! ⬇️
Thank you for the feature IOP Publishing!
I'm honoured to be included in the Emerging Leaders collection.
Article Link: (identifying split vacancy defects with electrostatics, DFT & MLIPs): lnkd.in/eEdrB2pk
I'm honoured to be included in the Emerging Leaders collection.
Article Link: (identifying split vacancy defects with electrostatics, DFT & MLIPs): lnkd.in/eEdrB2pk
September 8, 2025 at 12:34 PM
Thank you for the feature IOP Publishing!
I'm honoured to be included in the Emerging Leaders collection.
Article Link: (identifying split vacancy defects with electrostatics, DFT & MLIPs): lnkd.in/eEdrB2pk
I'm honoured to be included in the Emerging Leaders collection.
Article Link: (identifying split vacancy defects with electrostatics, DFT & MLIPs): lnkd.in/eEdrB2pk
Machine learning can be powerful for modelling defects, but currently only in select cases.
MLIPs (& geometric/electrostatic tools in doped) allow screening for challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
iopscience.iop.org/article/10.1...
MLIPs (& geometric/electrostatic tools in doped) allow screening for challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
iopscience.iop.org/article/10.1...
July 15, 2025 at 1:40 PM
Machine learning can be powerful for modelling defects, but currently only in select cases.
MLIPs (& geometric/electrostatic tools in doped) allow screening for challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
iopscience.iop.org/article/10.1...
MLIPs (& geometric/electrostatic tools in doped) allow screening for challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
iopscience.iop.org/article/10.1...
Starting with a visit to London in 2023, Cibrán began a deep dive on defects in pnictogen chalcohalides (BiChX), finding the chalcogen vacancy to dominate recombination (similar to Sb2Se3!).
He shows that selective anion substitutions can mitigate their effect!
pubs.acs.org/doi/10.1021/...
He shows that selective anion substitutions can mitigate their effect!
pubs.acs.org/doi/10.1021/...
Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers
Pnictogen chalcohalides (MChX) represent an emerging class of nontoxic photovoltaic absorbers, valued for their favorable synthesis conditions and optoelectronic properties. Despite their proposed def...
pubs.acs.org
July 2, 2025 at 2:02 PM
Starting with a visit to London in 2023, Cibrán began a deep dive on defects in pnictogen chalcohalides (BiChX), finding the chalcogen vacancy to dominate recombination (similar to Sb2Se3!).
He shows that selective anion substitutions can mitigate their effect!
pubs.acs.org/doi/10.1021/...
He shows that selective anion substitutions can mitigate their effect!
pubs.acs.org/doi/10.1021/...
Reposted by Seán Kavanagh
Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers
https://arxiv.org/pdf/2504.18089
Cibrán López, Seán R. Kavanagh, Pol Benítez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla.
https://arxiv.org/pdf/2504.18089
Cibrán López, Seán R. Kavanagh, Pol Benítez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla.
https://arxiv.org/abs/2504.18089
arXiv abstract link
arxiv.org
April 28, 2025 at 4:30 AM
Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers
https://arxiv.org/pdf/2504.18089
Cibrán López, Seán R. Kavanagh, Pol Benítez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla.
https://arxiv.org/pdf/2504.18089
Cibrán López, Seán R. Kavanagh, Pol Benítez, Edgardo Saucedo, Aron Walsh, David O. Scanlon, Claudio Cazorla.
doped (3.1.0) and ShakeNBreak (3.4.2) have had new releases!
- Streamlined chemical potential handling
- Auto-compatibility checks w/competing phases calculation settings (as for defects) – common pitfall
- Directly parse spin magnetisation (incl SOC)
...
github.com/SMTG-Bham/do...
- Streamlined chemical potential handling
- Auto-compatibility checks w/competing phases calculation settings (as for defects) – common pitfall
- Directly parse spin magnetisation (incl SOC)
...
github.com/SMTG-Bham/do...
Release 3.1.0 · SMTG-Bham/doped
Update chemical potentials code:
Handle recent breaking changes in pymatgen (Apr 2025).
Auto check compatibility of INCAR\s and POTCAR\s in competing phases calculations (as already done for super...
github.com
June 18, 2025 at 1:07 PM
doped (3.1.0) and ShakeNBreak (3.4.2) have had new releases!
- Streamlined chemical potential handling
- Auto-compatibility checks w/competing phases calculation settings (as for defects) – common pitfall
- Directly parse spin magnetisation (incl SOC)
...
github.com/SMTG-Bham/do...
- Streamlined chemical potential handling
- Auto-compatibility checks w/competing phases calculation settings (as for defects) – common pitfall
- Directly parse spin magnetisation (incl SOC)
...
github.com/SMTG-Bham/do...
Intrinsic & extrinsic (dopant) defect chemistry of trigonal Selenium for PV, incl metastable states & non-radiative recombination ⬇️
Combined theory & expt analysis, we find an intrinsic tolerance to 𝘱𝘰𝘪𝘯𝘵 defects, with GBs/interfaces the limiting factor for PV 📈
pubs.rsc.org/en/Content/A...
Combined theory & expt analysis, we find an intrinsic tolerance to 𝘱𝘰𝘪𝘯𝘵 defects, with GBs/interfaces the limiting factor for PV 📈
pubs.rsc.org/en/Content/A...
Intrinsic point defect tolerance in selenium for indoor and tandem photovoltaics
Selenium has reemerged as a promising absorber material for tandem and indoor photovoltaic (PV) devices due to its elemental simplicity, unique structural features, and wide band gap. However, despite...
pubs.rsc.org
April 15, 2025 at 1:16 PM
Intrinsic & extrinsic (dopant) defect chemistry of trigonal Selenium for PV, incl metastable states & non-radiative recombination ⬇️
Combined theory & expt analysis, we find an intrinsic tolerance to 𝘱𝘰𝘪𝘯𝘵 defects, with GBs/interfaces the limiting factor for PV 📈
pubs.rsc.org/en/Content/A...
Combined theory & expt analysis, we find an intrinsic tolerance to 𝘱𝘰𝘪𝘯𝘵 defects, with GBs/interfaces the limiting factor for PV 📈
pubs.rsc.org/en/Content/A...
Reposted by Seán Kavanagh
🌟New #PhDposition @NewcastleUni! Join us in developing innovative low-light photovoltaic devices for IoT applications. Working with amazing colleagues including @lucywhalley.bsky.social on next-gen PV.
Apply/Share: www.findaphd.com/phds/project...
#AcademicTwitter #STEM #Sustainability #AI
Apply/Share: www.findaphd.com/phds/project...
#AcademicTwitter #STEM #Sustainability #AI
PhD Studentship in Development of Low-Light and Ambient Photovoltaic Devices for IoT Applications at Newcastle University on FindAPhD.com
PhD Project - PhD Studentship in Development of Low-Light and Ambient Photovoltaic Devices for IoT Applications at Newcastle University, listed on FindAPhD.com
www.findaphd.com
February 10, 2025 at 9:39 AM
🌟New #PhDposition @NewcastleUni! Join us in developing innovative low-light photovoltaic devices for IoT applications. Working with amazing colleagues including @lucywhalley.bsky.social on next-gen PV.
Apply/Share: www.findaphd.com/phds/project...
#AcademicTwitter #STEM #Sustainability #AI
Apply/Share: www.findaphd.com/phds/project...
#AcademicTwitter #STEM #Sustainability #AI
Reposted by Seán Kavanagh
Seán's efforts with doped are heroic. I can only apologise for some of my commits 👀
But it's now never been easier to start charging about in chemical potential space to find out what your defects are doing!
But it's now never been easier to start charging about in chemical potential space to find out what your defects are doing!
The latest version of 𝙙𝙤𝙥𝙚𝙙 (and 𝑺𝒉𝒂𝒌𝒆𝑵𝑩𝒓𝒆𝒂𝒌), our defect modelling python packages, have been released!
Incl:
- Major efficiency updates
- Advanced defect/carrier thermodynamics w/custom constraints
- Auto shallow defect handling
- CC diagram generation
...🧵👇
Incl:
- Major efficiency updates
- Advanced defect/carrier thermodynamics w/custom constraints
- Auto shallow defect handling
- CC diagram generation
...🧵👇
February 4, 2025 at 7:29 PM
Seán's efforts with doped are heroic. I can only apologise for some of my commits 👀
But it's now never been easier to start charging about in chemical potential space to find out what your defects are doing!
But it's now never been easier to start charging about in chemical potential space to find out what your defects are doing!
The latest version of 𝙙𝙤𝙥𝙚𝙙 (and 𝑺𝒉𝒂𝒌𝒆𝑵𝑩𝒓𝒆𝒂𝒌), our defect modelling python packages, have been released!
Incl:
- Major efficiency updates
- Advanced defect/carrier thermodynamics w/custom constraints
- Auto shallow defect handling
- CC diagram generation
...🧵👇
Incl:
- Major efficiency updates
- Advanced defect/carrier thermodynamics w/custom constraints
- Auto shallow defect handling
- CC diagram generation
...🧵👇
February 4, 2025 at 4:28 PM
The latest version of 𝙙𝙤𝙥𝙚𝙙 (and 𝑺𝒉𝒂𝒌𝒆𝑵𝑩𝒓𝒆𝒂𝒌), our defect modelling python packages, have been released!
Incl:
- Major efficiency updates
- Advanced defect/carrier thermodynamics w/custom constraints
- Auto shallow defect handling
- CC diagram generation
...🧵👇
Incl:
- Major efficiency updates
- Advanced defect/carrier thermodynamics w/custom constraints
- Auto shallow defect handling
- CC diagram generation
...🧵👇
Was a fun experience giving my first proper* invited conference talk for @roysocchem.bsky.social Next Gen PV!
Despite some severe technical difficulties and a ̶f̶i̶r̶e̶ ̶a̶l̶a̶r̶m̶ ̶ unplanned intermission... 😅
Thanks for the invitation! @proffreitag.bsky.social #compchem
Despite some severe technical difficulties and a ̶f̶i̶r̶e̶ ̶a̶l̶a̶r̶m̶ ̶ unplanned intermission... 😅
Thanks for the invitation! @proffreitag.bsky.social #compchem
Next @kavanaghsean.bsky.social giving a homecoming talk on modelling of defects in CdTe! #ECRs @harvard.edu 👏🏻⚡️ @roysocchem.bsky.social
January 22, 2025 at 3:55 PM
Was a fun experience giving my first proper* invited conference talk for @roysocchem.bsky.social Next Gen PV!
Despite some severe technical difficulties and a ̶f̶i̶r̶e̶ ̶a̶l̶a̶r̶m̶ ̶ unplanned intermission... 😅
Thanks for the invitation! @proffreitag.bsky.social #compchem
Despite some severe technical difficulties and a ̶f̶i̶r̶e̶ ̶a̶l̶a̶r̶m̶ ̶ unplanned intermission... 😅
Thanks for the invitation! @proffreitag.bsky.social #compchem
Reposted by Seán Kavanagh
Next @kavanaghsean.bsky.social giving a homecoming talk on modelling of defects in CdTe! #ECRs @harvard.edu 👏🏻⚡️ @roysocchem.bsky.social
January 16, 2025 at 11:27 AM
Next @kavanaghsean.bsky.social giving a homecoming talk on modelling of defects in CdTe! #ECRs @harvard.edu 👏🏻⚡️ @roysocchem.bsky.social
Reposted by Seán Kavanagh
Next in line Romain Claes, from @davidscanlon.bsky.social group!! 🌈⚡️🌈
January 16, 2025 at 11:59 AM
Next in line Romain Claes, from @davidscanlon.bsky.social group!! 🌈⚡️🌈
Reposted by Seán Kavanagh
ML can be powerful for understanding defects, but currently sufficient only in select cases
MLFFs (& geometric/electrostatic tools in doped) allow screening challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
arxiv.org/abs/2412.19330
#CompChem #chemsky
MLFFs (& geometric/electrostatic tools in doped) allow screening challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
arxiv.org/abs/2412.19330
#CompChem #chemsky
January 6, 2025 at 1:25 PM
ML can be powerful for understanding defects, but currently sufficient only in select cases
MLFFs (& geometric/electrostatic tools in doped) allow screening challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
arxiv.org/abs/2412.19330
#CompChem #chemsky
MLFFs (& geometric/electrostatic tools in doped) allow screening challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
arxiv.org/abs/2412.19330
#CompChem #chemsky
ML can be powerful for understanding defects, but currently sufficient only in select cases
MLFFs (& geometric/electrostatic tools in doped) allow screening challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
arxiv.org/abs/2412.19330
#CompChem #chemsky
MLFFs (& geometric/electrostatic tools in doped) allow screening challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
arxiv.org/abs/2412.19330
#CompChem #chemsky
January 6, 2025 at 1:25 PM
ML can be powerful for understanding defects, but currently sufficient only in select cases
MLFFs (& geometric/electrostatic tools in doped) allow screening challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
arxiv.org/abs/2412.19330
#CompChem #chemsky
MLFFs (& geometric/electrostatic tools in doped) allow screening challenging 'non-local' defect reconstructions (split vacancies) in all ICSD/MP solids, w/caveats
arxiv.org/abs/2412.19330
#CompChem #chemsky
Reposted by Seán Kavanagh
Point defects in crystals act as molecules with distinct local structures & excitations. Following “Imperfections are not 0 K" doi.org/10.1039/D3CS..., Irea has trained ML force fields to explore the impact of temperature on defect thermodynamics
#CompChem preprint at: arxiv.org/abs/2412.16741
#CompChem preprint at: arxiv.org/abs/2412.16741
January 2, 2025 at 10:09 AM
Point defects in crystals act as molecules with distinct local structures & excitations. Following “Imperfections are not 0 K" doi.org/10.1039/D3CS..., Irea has trained ML force fields to explore the impact of temperature on defect thermodynamics
#CompChem preprint at: arxiv.org/abs/2412.16741
#CompChem preprint at: arxiv.org/abs/2412.16741
Reposted by Seán Kavanagh
A pint of defect chemistry, a dash of #CompChem, and a sprinkle of Sah-Shockley statistics. The final PhD work from Xinwei Wang just appeared in #ACSEnergyLett, connecting github.com/WMD-group/Ca... with the solar cell performance of Sb₂S₃ 🌞 pubs.acs.org/doi/10.1021/...
December 19, 2024 at 8:18 AM
A pint of defect chemistry, a dash of #CompChem, and a sprinkle of Sah-Shockley statistics. The final PhD work from Xinwei Wang just appeared in #ACSEnergyLett, connecting github.com/WMD-group/Ca... with the solar cell performance of Sb₂S₃ 🌞 pubs.acs.org/doi/10.1021/...
Reposted by Seán Kavanagh
It makes use of two other #OpenSource packages we have been actively developing with @kavanaghsean.bsky.social and @scanlond81.bsky.social: github.com/SMTG-Bham/Sh... and github.com/SMTG-Bham/do....
GitHub - SMTG-Bham/ShakeNBreak: Defect structure-searching employing chemically-guided bond distortions
Defect structure-searching employing chemically-guided bond distortions - SMTG-Bham/ShakeNBreak
github.com
December 19, 2024 at 8:20 AM
It makes use of two other #OpenSource packages we have been actively developing with @kavanaghsean.bsky.social and @scanlond81.bsky.social: github.com/SMTG-Bham/Sh... and github.com/SMTG-Bham/do....