Investigate the electrical structure, optical character- characteristics, and phonon transport of the rock-salt (RS) CrTe monolayer using first-principles methods

Abstract

Density functional theory (DFT)-based first-principles computations are utilized to examine the phonon Boltzmann transport as well as the structural, electrical, and optical characteristics of the (RS) CrTe monolayer. The results demonstrated that the half-metal property is present in the (RS) CrTe monolayer. Whereas in the case of spin-up, the property of metal was achieved because the energy bands cut the level of Fermi, in the case of spin-down, because an energy gap emerged on both sides of the Fermi EF level, the semiconductor was produced. That is, there is a gap between the conduction band and the valence band, and the absolute magnitude of the sum of both gaps indicates to the (RS) CrTe monolayer total energy gap which has a value of 0.902 eV. The magnetic moment per cell unit of an (RS) CrTe monolayer is equivalent to 4μB. The (RS) CrTe monolayer has a strong polarization with a spin equal to 100% at the Fermi level due to the half-mineral. Our findings demonstrate the wide absorption spectrum of the (RS) CrTe monolayer, spanning visible light to the ultraviolet region, as well as its decreased convergent phonon scattering rate. These results could lead to more theoretical and experimental research on the CrTe monolayer's electrical structure, optical properties, and ability to conduct heat.