Electronic, optical, and thermodynamic properties of borophene from first-principle calculations

TL;DR

This study uses first-principle calculations to explore borophene's electronic, optical, and thermodynamic properties, revealing its anisotropic metallic behavior and potential for transparent conductive applications.

Contribution

It provides a comprehensive first-principle analysis of borophene's properties, highlighting its anisotropic behavior and suitability for transparent conductors.

Findings

Borophene exhibits highly anisotropic metallic band structure.

Optical properties of borophene are strongly anisotropic.

Borophene has high optical transparency and electrical conductivity.

Abstract

Borophene (two-dimensional boron sheet) is a new type of two-dimensional material, which was recently grown successfully on single crystal Ag substrates. In this paper, we investigate the electronic structure and bonding characteristics of borophene by first-principle calculations. The band structure of borophene shows highly anisotropic metallic behaviour. The obtained optical properties of borophene exhibit strong anisotropy as well. The combination of high optical transparency and high electrical conductivity in borophene makes it a promising candidate for future design of transparent conductors used in photovoltaics. Finally, the thermodynamic properties are investigated based on the phonon properties.