Investigation of the physical properties through strain effect of monolayer silicon carbide material: DFT analysis

Abstract

Researchers have shown considerable interest in two-dimensional silicon carbide recently because of its relatively high exciton binding energy and wide bandgap. This article focuses on analyzing and studying first-principles density functional theory to assess the influence of strain on the phonon, mechanical, optical, and electronic characteristics of SiC. Additionally, we investigate the band structure for spin-orbit coupling. The SiC exhibits an indirect bandgap, but applying tensile strain it shows a direct bandgap. Although the bandgap decreases under tensile stresses and the SOC effect, it increases when exposed to compressive pressures. Furthermore, the optical characteristics of single-layer SiC, such as the refractive index, electron energy loss spectra, dielectric spectra, and absorption coefficient, showcase its remarkable capacity to effectively absorb light in both the visible and infrared (IR) regions. SiC exhibits dynamic and mechanical stability under compressive strain up to −3% and under tensile strain up to +6.