82 citations · 82 across the 3 of their papers we have counts for
3 papers · 1 filter
Solphin: Photovoltaic efficiency analysis for bulk materials using Python
Philippa U Cox, Peter P Russell, Andrea Crovetto +3
In the development of photovoltaic materials, computational simulation has become a important tool for reducing the time and cost of exploring novel materials, as well as providing…
Revealing low-energy surfaces of multinary compounds by controlling surface coordination environments
Weihang Xie, Harshan Reddy Gopidi, Zhengyu Liu +5
When modeling surfaces of multinary compounds, conventional cleavage planes often cut through strongly bonded polyhedra, resulting in unphysical surface energies. Here, we introduc…
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…