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 | Synapse
May 8, 2026Open Access
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
SLME analysis identifies (NH 4 ) 2 AgBiBr 6 ( η max = 6.47%) as the most promising photovoltaic absorber.