Electronic structures and optical properties of IV A elements-doped 3C-SiC from density functional calculations

Abstract

Electronic structures and optical properties of IV A elements (Ge, Sn and Pb)-doped 3C-SiC are investigated by means of the first-principles calculation. The results reveal that the structure of Ge-doped system is more stable with a lower formation energy of 1.249 eV compared with those of Sn- and Pb-doped 3C-SiC systems of 3.360 eV and 5.476 eV, respectively. Doping of the IV A elements can increase the band gap, and there is an obvious transition from an indirect band gap to a direct band gap. Furthermore, charge difference density analysis proves that the covalent order of bonding between the doping atoms and the C atoms is Ge–C [Formula: see text] Sn–C [Formula: see text] Pb–C, which is fully verified by population values. Due to the lower static dielectric constant, the service life of 3C-SiC dramatically improved in production practice. Moreover, the lower reflectivity and absorption peak in the visible region, implying its wide application foreground in photoelectric devices.