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

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

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! ⬇️

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

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...

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/...

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.

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...

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...

🌟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

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!

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 ...🧵👇

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

Next @kavanaghsean.bsky.social giving a homecoming talk on modelling of defects in CdTe! #ECRs @harvard.edu 👏🏻⚡️ @roysocchem.bsky.social

Next in line Romain Claes, from @davidscanlon.bsky.social group!! 🌈⚡️🌈

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

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

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

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/...

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....