211 citations · 1.2k across the 28 of their papers we have counts for
6 papers · 1 filter
Identifying Split Vacancy Defects with Machine-Learned Foundation Models and Electrostatics
Seán R. Kavanagh
Point defects are ubiquitous in solid-state compounds, dictating many functional properties such as conductivity, catalytic activity and carrier recombination. Over the past decade…
Sulfur Vacancies Limit the Open-circuit Voltage of Sb2S3 Solar Cells
Xinwei Wang, Seán R. Kavanagh, Aron Walsh
Antimony sulfide (Sb2S3) is a promising candidate as an absorber layer for single-junction solar cells and the top subcell in tandem solar cells. However, the power conversion effi…
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…