Electronic structure and optical property of kagomes graphene doped with IVA group element by the first principles

Abstract

Using first principles calculations, we have confirmed the electronic and optical properties of 2D kagomes graphene doped with IVA elements (Si, Ge, Sn, Pb). The results show that Si-doped system has higher structural stability. The doping system increases the band gap of single-layer kagomes graphene, with Sn doping system being the most pronounced, and therefore can be considered as an attractive material for optoelectronic devices. The difference charge density and bonding population verify that the covalence of doping atoms and C atoms decreases, and that the degree of covalence diminution increases with increasing atomic number. The undoped kagomes graphene exhibits a strong light absorption capacity in the ultraviolet region, and the absorption peaks value decreases after doping, indicating that the element doping has a great weakening effect on the light absorption capacity, which has a certain potential significance for this material to be used as the antireflection film and wave permeable material of solar cells. In addition, the Pb and Sn-doped models possess the highest and lowest static dielectric constants, respectively. The peak value of electron energy loss is lower in the range of ultraviolet and visible wavelengths. These characteristics demonstrate that kagomes graphene offers substantial potential in the areas of optoelectronic and microelectronic devices.