Electronic and optical properties of halogen-substituted LaBi₂Cl_1-<i>y</i> X _<i>y</i> O₄: a promising candidate for energy-efficient devices.

ABSTRACT: Layered bismuth oxyhalides exhibit significant promise for photocatalytic and optoelectronic applications owing to their diverse functional characteristics. Here, we report the structural stability and electronic and optical properties of LaBi₂ClO₄ and its halogen-substituted derivatives LaBi₂Cl_1-y X _y O₄ (X = Br, I; y = 0.25, 0.5, 0.75) by means of a density functional theory approach. Both pristine and halogen-substituted compounds are thermodynamically stable, as evidenced by their negative formation energies, and the pristine phase satisfies the mechanical stability criteria. LaBi₂ClO₄ is identified as an indirect band gap semiconductor based on electronic structure calculations

SUBMITTER: Kalauni DP 

PROVIDER: S-EPMC12477683 | biostudies-literature | 2025 Sep

REPOSITORIES: biostudies-literature