Electronic structures and optical properties of monolayer borophenes

Rui Yang; Mengtao Sun

doi:10.1016/j.saa.2022.121014

Electronic structures and optical properties of monolayer borophenes

Spectrochim Acta A Mol Biomol Spectrosc. 2022 May 5:272:121014. doi: 10.1016/j.saa.2022.121014. Epub 2022 Feb 8.

Authors

Rui Yang¹, Mengtao Sun²

Affiliations

¹ School of Mathematics and Physics, Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, China.
² School of Mathematics and Physics, Beijing Advanced Innovation Center for Materials Genome Engineering, University of Science and Technology Beijing, Beijing 100083, China. Electronic address: mengtaosun@ustb.edu.cn.

PMID: 35182919
DOI: 10.1016/j.saa.2022.121014

Abstract

In this paper, we theoretically investigated the electronic and optical properties of monolayer borophene, including the electronic energy band, density of states (DOS), dielectric function, and absorption spectra and the charge distribution. The calculated phonon spectra and phononic DOS confirm that the four kinds of monolayer borophene structures can stably exist. Two-dimensional (2D) borophene exhibits apparent optical anisotropy in visible and near infrared (NIR) regions. Our results provide a reliable theoretical base for the application of monolayer borophene in optoelectronic devices.

Keywords: Electronic structures; Monolayer borophene; Optical properties; Spectral analysis.