Pseudopotential form factors and electronic band structures for AlAs, AlP, BAs, BP, 3C-SiC, and cubic-GaN

Abstract

This letter introduces the pseudopotential method from first principles and demonstrates its use to determine the band structures of various semiconductors. An annotated Mathematica program, which is made available in the supplementary information, has been written to calculate fully vectorial electronic band structures in materials with diamond or zincblende crystal structures. The program could be modified for other crystal types. Making use of recently measured energy gap values for various zincblende crystals, the pseudopotential form factors of AlAs, AlP, BAs, BP, 3C-SiC, and cubic GaN, have been calculated with an iterative method and the complete electronic band structures are given. This extends the series of known form factors for semiconductors with diamond and zincblende crystal structures.

Electronic and optical characteristics of phosphorus-doped two-dimensional hexagonal boron arsenide: the effects of doping concentration and mechanical strain

“…Among the spectrum of 2D materials, standout examples include graphene, transition metal dichalcogenides (MX 2 where M: Mo, Nb, W, Ta and X: S, Se, Te), hexagonal boron nitride, and hexagonal boron arsenide (h-BAs) each exhibiting distinctive properties due to their ultrathin structures [10][11][12][13][14]. Graphene exhibits exceptional mechanical strength, unparalleled electrical conductivity, and remarkable flexibility, making it highly versatile for applications spanning electronics and materials science [15,16].…”