M. H. Mia

First-principles investigation of Be3PX3 (X = F, Cl, Br) halide anti-perovskites: structural stability, optoelectronic properties, and theoretical photocatalytic screening

In this work, a comprehensive first-principles investigation of Be3PX3 (X = F, Cl, Br) anti-perovskites is performed using density functional theory (DFT) within the CASTEP framework to explore their structural, electronic, optical, and photocatalytic properties. The optimized structures satisfy the investigated mechan...