A new approach to regulate the photoelectric properties of two-dimensional SiC materials: first-principles calculation on B-N co-doping

This paper describes a new approach to regulate the photoelectric properties of two-dimensional SiC materials. The first-principles pseudo-potential plane wave method is used to calculate the geometric structure, electronic structure and optical properties of two-dimensional (2D) SiC co-doped by the adjacent elements of C-Si (such as B and N). The results show that: after B-N co-doping, the supercell lattices of 2D SiC are observed obviously deformation near the doped atoms. Meanwhile, the band structures of 2D SiC co-doped by B-N become rich. As the impurity level enters the forbidden band, the band gap decreases, and the distribution of density of states near the Fermi level changes accordingly. The calculation of optical properties shows that the ability to absorb electromagnetic waves of 2D SiC has been enhanced obviously in the low energy range after B-N co-doping. The reason is originated from the transition of the 2p state of B and N. At the same time, the static dielectric constant increases and the peak of reflectivity decreases. The above results indicate that the optoelectronic properties of 2D SiC can be modulated by co-doping B-N.