Effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba5M4O15(M = Ta, Nb): a DFT study using HSE06

Abstract

Density functional theory has been used to investigate crystal structure, effective masses, electronic and optical properties of (111)-layered B-site deficient hexagonal perovskite Ba5M4O15(M = Ta, Nb) as UV-light-responsive photocatalysts.