Atomic structural and electronic bandstructure calculations for borophene

Abstract

Density of states (DOS) and electronic bandstructure diagrams with ε ( k ) versus k are found for particular allotropes of borophene with much improved accuracy by ab initio quantum calculations using hybrid functionals of several types. The particular types of hybrid functionals are delineated in detail. Varying levels of k-point discretization are utilized to evaluate accuracy. Structural relaxation has been carefully applied prior to electronic bandstructure simulations. Results indicate whether or not one has regions in k-space which display Dirac type non-gapped behavior or parabolic gapped behavior. This work is required in order to determine what types of electronic uses 2D single atomic layer borophene is appropriate for in modern nanoscopic devices.

Keywords

• 2D borophene
• electronic bandstructure
• hybrid functionals
• ab initio calculations
• DFT
• density of states