Investigating the electronic, optical, and elastic properties of bulk and monolayer CrAs under an electric field effect

Abstract

This work uses first-principles simulations to investigate the electrical and optical characteristics of CrAs in bulk and monolayer forms. The alloy has a total magnetic moment of 3 μ_B/f.u.. The alloy is a stable binary Heusler alloy, exhibiting half-metallic ferromagnetic characteristics. According to the Slater-Pauling rule (Mt=Zt-8), the optimal lattice constants for the bulk and monolayer forms are 4.01 and 3.56 Å, respectively. A direct band gap of 1.76 eV is seen in the bulk configuration of CrAs, but a direct band gap of 1.56 eV is seen in the monolayer structure. The elastic constant study verifies the mechanical stability of the alloy. We computed the dielectric function and absorption coefficient as well as the alloy's optical spectra in the energy range of 0–15 eV. Optoelectronics and spintronics show promise with half-metals. Under electric fields of E = +0.2 V/nm and E = -0.2 V/nm, the monolayer displayed half-metallic characteristics; however, at E = +0.4 V/nm and E = -0.4 V/nm, it did not.