122 citations · 406 across the 11 of their papers we have counts for
11 papers
Defect-Limited Efficiency of Pnictogen Chalcohalide Solar Cells
Cibrán López, Seán R. Kavanagh, Pol Benítez +4
Pnictogen chalcohalides (MChX) have recently emerged as promising nontoxic and environmentally friendly photovoltaic absorbers, combining strong light absorption coefficients with…
Spectroscopic Signatures of Structural Disorder and Electron-Phonon Interactions in Trigonal Selenium Thin Films for Solar Energy Harvesting
Rasmus S. Nielsen, Axel G. Medaille, Arnau Torrens +7
Selenium is experiencing renewed interest as a elemental semiconductor for a range of optoelectronic and energy applications due to its irresistibly simple composition and favorabl…
Chalcogen Vacancies Rule Charge Recombination in Pnictogen Chalcohalide Solar-Cell Absorbers
Cibrán López, Seán R. Kavanagh, Pol Benítez +4
Pnictogen chalcohalides (MChX, M = Bi, Sb; Ch = S, Se; X = I, Br) represent an emerging class of nontoxic photovoltaic absorbers, valued for their favorable synthesis conditions an…
doped: Python toolkit for robust and repeatable charged defect supercell calculations
Seán R. Kavanagh, Alexander G. Squires, Adair Nicolson +6
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent diffic…
Upper efficiency limit of Sb2Se3 solar cells
Xinwei Wang, Seán R. Kavanagh, David O. Scanlon +1
Antimony selenide (Sb2Se3) is at the forefront of an emerging class of sustainable photovoltaic materials. Despite notable developments over the past decade, the light-to-electrici…
Machine-learning structural reconstructions for accelerated point defect calculations
Irea Mosquera-Lois, Seán R. Kavanagh, Alex M. Ganose +1
Defects dictate the properties of many functional materials. To understand the behaviour of defects and their impact on physical properties, it is necessary to identify the most st…
Factors Enabling Delocalized Charge-Carriers in Pnictogen-Based Solar Absorbers: In-depth Investigation into CuSbSe2
Yuchen Fu, Hugh Lohan, Marcello Righetto +14
Inorganic semiconductors based on heavy pnictogen cations (Sb3+ and Bi3+) have gained significant attention as potential nontoxic and stable alternatives to lead-halide perovskites…
Roadmap on Photovoltaic Absorber Materials for Sustainable Energy Conversion
James C. Blakesley, Ruy S. Bonilla, Marina Freitag +83
Photovoltaics (PVs) are a critical technology for curbing growing levels of anthropogenic greenhouse gas emissions, and meeting increases in future demand for low-carbon electricit…
Accessible Chemical Space for Metal Nitride Perovskites
Bastien F. Grosso, Daniel W. Davies, Bonan Zhu +2
Building on the extensive exploration of metal oxide and metal halide perovskites, metal nitride perovskites represent a largely unexplored class of materials. We report a multi-ti…
Four-electron Negative-U Vacancy Defects in Antimony Selenide
Xinwei Wang, Sean R. Kavanagh, David O. Scanlon +1
The phenomenon of negative-U behavior, where a defect traps a second charge carrier more strongly than the first, has been established in many host crystals. Here we report the cas…
Identifying the ground state structures of point defects in solids
Irea Mosquera-Lois, Seán R. Kavanagh, Aron Walsh +1
Point defects are a universal feature of crystalline materials. Their identification is often addressed by combining experimental measurements with theoretical models. The standard…