First principles investigations of the electronic, elastic, mechanical, anisotropic, optical, and thermoelectric performance of monoclinic SiGe semiconductors

Abstract

Since crystal structure dictates the resultant physical properties of materials, titled physical features of the P21 monoclinic SiGe semiconductors, which are still unclear, have been revealed by density functional theory (DFT). The electronic band gap value with 0.49[Formula: see text]eV was found to be in the order of previously published cubic and hexagonal closed-packed SiGe semiconductors. Surprisingly, P21 monoclinic SiGe has a room temperature Seebeck coefficient of 1500[Formula: see text][Formula: see text]V/K which is higher than the reported data of both cubic and hexagonal SiGe alloys. Further, the mechanically stable P21 monoclinic phase of the SiGe displays a brittle mechanical character with clear elastic anisotropy has also been deduced. The P21 monoclinic phase of the SiGe can be also considered a good high-dielectric material and beneficial for practical applications of IR or UV goals due to its high refractive index.