Barium disilicide as a promising thin-film photovoltaic absorber: structural, electronic, and defect properties

Abstract

We report on a barium disilicide (BaSi₂) system as a potential absorber material for thin-film solar cells within the density functional theory framework by using advanced methods like GW and BSE and elucidate the first report on the molecular orbital diagram and defect physics in BaSi₂.