Optoelectronic Properties of Mixed Iodide-Bromide Perovskites from First-Principles Computational Modeling and Experiment.

ABSTRACT: Halogen mixing in lead-halide perovskites is an effective route for tuning the band gap in light emission and multijunction solar cell applications. Here we report the effect of halogen mixing on the optoelectronic properties of lead-halide perovskites from theory and experiment. We applied the virtual crystal approximation within density functional theory, the GW approximation, and the Bethe-Salpeter equation to calculate structural, vibrational, and optoelectronic properties for a series of mixed halide perovskites. We separately perform spectroscopic measurements of these properties and analyze the impact of halogen mixing on quasiparticle band gaps, effective masses, absorption coefficients, charge-carrier mobilities, and exciton binding energies. Our joint theoretical-experimen

SUBMITTER: Chen Y 

PROVIDER: S-EPMC9109221 | biostudies-literature | 2022 May

REPOSITORIES: biostudies-literature