First-principles calculations to investigate the effect of X (X=B, Al, Ga) atomic substitution concentration on the electronic structure and optical properties of arsenene

Abstract

The elastic properties, electronic structure, and optical properties of X ([Formula: see text], Al, Ga) atomic substitution for arsenene are calculated based on density functional theory. The results show that, at the same concentration, B-substituted arsenene shows the best structural stability, followed by Ga-substituted arsenene, with Al-substituted arsenene being the least. Arsenene and its substitution systems possess excellent mechanical stability. The substitution of X atoms leads to a reduction in the bulk modulus, shear modulus, and Young’s modulus of arsenene systems, while simultaneously increasing the Poisson’s ratio. For the substitution systems, the four parameters all gradually increase as the substitution concentration increases. The substitution of X ([Formula: see text], Al, Ga) atoms into arsenene can facilitate the transformation from an indirect to direct bandgap (except for Al and Ga substitution at a concentration of 3.13%) with a narrower bandgap for increasing substitution concentration. The B–As bond shows the strongest covalency, followed by the Ga–As bond, while the Al–As bond exhibits the strongest ionicity. Arsenene substituted with X atoms shows anisotropy of optical properties in both the xy-plane and along the z-axis direction. The static dielectric constant increases with higher substitution concentration. The imaginary part of the dielectric function shows the extent of excited electron transitions between bands. After X atom substitution, arsenene exhibits a redshift in its absorption edge, which is wider with the higher substitution concentrations. The peak reflectance and valley transmittance values of arsenene and its substitution systems are located in the ultraviolet region in both xy-plane and z-axis.