Band-Gap Engineering: Lithium Effect on the Electronic Properties of Hydrogenated 3C-SiC (1 1 0) Surfaces

Abstract

Silicon carbide has structural strength, high electronic conductivity, low diffusion barrier and high storage capacity, which are suitable for engineering applications such as lithium-ion batteries, electric vehicles, uninterruptible power supplies and SiC diodes. In particular, 3C-SiC monolayers oriented along the (1 1 0) crystallographic direction that could have symmetric surfaces have been poorly studied, as have the effects of surface passivation on their physical and electronic properties. In this work, we investigate the influence of lithium on the electronic properties of hydrogenated surfaces in 3C-SiC monolayers using density functional theory. We examine the electronic properties of surfaces fully passivated with hydrogen with those of surfaces fully passivated with lithium and those with mixed passivation. Our results show that only fully hydrogenated surfaces exhibit a direct band-gap, while the full Li, CH+SiLi, and H+Lic passivations exhibit metallic behavior. The CLi+SiH, H+1LiC, and H+1LiSi passivation systems decrease the band-gap compared to the hydrogenated case and show an indirect band-gap. The formation energy of the system shows that the most stable arrangement is full-H, followed by H+1LiC, and the most unstable system is full-Li, which has a positive formation energy.