Electronic, Excitonic, and Optical Properties of Zinc Blende Boron Arsenide Tuned by Hydrostatic Pressure

Overview

Journal ACS Omega

Publisher American Chemical Society

Specialty Chemistry

Date 2024 Dec 9

PMID 39651071

Authors

Elisangela da Silva Barboza

Alexandre C Dias

Luis Craco

Sabrina S Carara

Diego R da Costa

Teldo A S Pereira

Affiliations

Soon will be listed here.

Abstract

Based on first-principles calculations combined with a maximally localized Wannier function tight-binding method and the Bethe-Salpeter equation formalism, we theoretically investigate the effects of hydrostatic pressure on the electronic, excitonic, and optical properties of zinc blende boron arsenide. Our findings show: (i) a pressure-induced semiconductor-to-metallic phase transition without causing any change in the structural crystallographic ordering, (ii) a decrease in excitonic binding energy with increasing pressure as a consequence of band gap engineering, and (iii) a small excitonic response in the indirect absorption regime due to the indirect band gap.

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