Ab Initio Physics Calculations for Borophene for Electronic Devices

TL;DR

This paper explores the potential of borophene, a 2D material, for electronic devices by using advanced ab initio quantum calculations to analyze its electronic bandstructure and identify possible bandgap properties.

Contribution

It introduces a novel application of hybrid functional ab initio calculations to study borophene's electronic properties for device use.

Findings

Identification of regions with valence and conduction bands in borophene

Improved accuracy in electronic bandstructure calculations

Potential for borophene to exhibit a bandgap suitable for transistors

Abstract

Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using borophene because, as we will show in this letter, obtaining regions of the electronic bandstructure which act as valence and conduction bands, with an apparent bandgap, may be obtainable in the foreseeable future. Here for particular allotropes of borophene, density of states (DOS) and electronic bandstructure diagrams with E(k) vs k are found with much improved accuracy by ab initio quantum calculations using hybrid functionals of several types. This procedure should allow much better insight into how to obtain acceptable materials.