Electronic and Optical Characteristics of Phosphorus-Doped Two-Dimensional Hexagonal Boron Arsenide: The Effects of Doping Concentration and Mechanical Strain

Abstract

Abstract The present study investigates the impact of P doping and stretching loads on phonon dispersion, electronic properties, and optical characteristics of P-doped hexagonal boron arsenide (h-BAs(1-x)Px), where the doping level x varies from 0 to 1, employing the density functional theory (DFT) method. The findings reveal that the chemical bonds in h-BAs(1-x)Px monolayers are indeed covalent. Furthermore, an increase in P concentration from 0.0% to 100% leads to enhancement in the band gap, approximately 18.42%. However, regardless of variations in P concentration or the application of tensile strains up to 4%, the electronic nature of h-BAs(1-x)Px remains unaltered. These monolayers continue to exhibit characteristics of a direct band gap semiconductor at the K wave vector. On the other hand, there exists an intricate interplay between strain and optical properties. Investigating the dielectric functions, absorption coefficient, refractive index, and reflectivity coefficient of h-BAs(1-x)Px monolayers provides insights into their behavior in the ultraviolet spectrum.