Seán R. Kavanagh

Seán R. Kavanagh

Environmental Fellow at Harvard

What I Do

I’m an Environmental Fellow at Harvard University, hosted by the Materials Intelligence Research group of Prof. Boris Kozinsky. My research uses computational methods such as Density Functional Theory (DFT) and machine learning (ML) to simulate and predict the properties of materials – in particular defects in solids. Alongside, I have been involved in the development of several computational chemistry/physics/materials science research software codes – see my GitHub profile here! 👨‍💻

Recent Highlights

doped, my python defect calculation package (which interfaces with our defect structure-searching code ShakeNBreak, and other codes developed in the Scanlon & Walsh groups such as easyunfold and py-sc-fermi, CarrierCapture.jl) now has a proper documentation site, check it out!


I was delighted to be awarded a Gold Graduate Student Award at the MRS Spring 2023 conference in San Francisco (got ‘em on the rebound coach), which was followed by a road trip around California with some great people! 🚗😵‍💫

Serenity in Yosemite 🍄 Wavy 😵‍💫

I was awarded a UCL-McGill-JSPS Core-to-Core research collaboration grant (£3k) to visit Prof. Yu Kumagai in Tohoku University (October – November 2022), to extend our defect structure-searching work, for a high-throughput study on symmetry-breaking at oxygen vacancies in oxides – hopefully will have a paper ready on this soon. Of course it was all work and no play!

We were humbled to be featured in the Irish Times newspaper! 😊 🇮🇪

I was delighted to be awarded a Silver Graduate Student Award at the MRS Spring 2022 conference in Hawaii 🎉 🏝





















As well as a Rising Star Award ⭐️ from Materials Today Chemistry, an eMRS Young Researcher Award and a Best Presentation Award at eMRS Spring 2022 🗣

Our Nature Photonics article on breaking the world record for AgBiS₂ solar cells was featured on a number of news sites and has been selected as the ‘Hero Image’ for the March Issue! 🤩

I was thrilled to be awarded a UCL MAPS (Mathematical & Physical Sciences) Faculty Education Award, and have been nominated for the UCL-wide Provost’s Education Awards, for Individual Excellence in Academic Supervision & Tutoring. It’s been an absolute pleasure to see the development of the many undergraduate, MSs and PhD students I’ve worked with over their projects!

I got to spend October and November 2021 working at the Max-Planck-Institut für Eisenforschung in Düsseldorf, Germany with group leader Dr Christoph Freysoldt for a project on modelling dynamic defect behaviour, with the work from this to be submitted to and presented at the RSC Faraday Discussions on Emerging Solar PV Materials in July 2022:


Our Materials Horizons and Chemical Science articles Hidden spontaneous polarisation in the chalcohalide photovoltaic absorber Sn2SbS2I3 and Enhanced visible light absorption in layered Cs3Bi2Br9 through mixed-valence Sn(II)/Sn(IV) doping were featured as front covers in October and November 2021