Exploring optoelectronic and photovoltaic properties of Be₃MF₃ (M = P, As, Sb) perovskites via machine learning and numerical simulation.

ABSTRACT: This study presents a comprehensive Density Functional Theory (DFT) analysis of the structural, mechanical, electrical, and optical characteristics of cubic Be₃MF₃ (M = P, As, Sb) perovskites, highlighting its potential for optoelectronic applications. The computed elastic constants adhere to the Born stability criterion, affirming mechanical resilience and ductility. Analyses of band structure and density of states reveal that all Be₃MF₃ compounds exhibit indirect band gaps between 2.0 and 3.3 eV, categorizing them as wide-bandgap semiconductors suitable for high-power and UV optoelectronic applications. Optical investigations demonstrate significant absorption, especially in Be₃SbF₃, highlighting its promise as a lead-free

SUBMITTER: Paul I 

PROVIDER: S-EPMC12852119 | biostudies-literature | 2026 Jan

REPOSITORIES: biostudies-literature