A DFT analysis of structural and electronic modulation of Cs 2 AgBiX 6 (X = Cl, Br) via A-site NH 4 + substitution for photovoltaic applications

Key Points

• This research focuses on analyzing the structural and electronic properties of Cs2AgBiX6 compounds for photovoltaic applications.
• Conducted DFT analysis on Cs2AgBiX6 (X = Cl, Br) with A-site NH4+ substitution.
• Evaluated the photovoltaic performance using SLME analysis.
• Identified (NH4)2AgBiBr6 with a maximum efficiency (η max) of 6.47%.

Abstract