First-principles study on optoelectronic properties of nonmetal-doped PtS2

The optoelectronic properties of doped systems formed by replacing the sulphur (S) atoms in monolayer PtS2 with the non-metallic elements boron (B), carbon (C), nitrogen (N) and silicon (Si) have been calculated based on the first principle. The results show that the P state electrons introduced by the impurity atoms are hybridized and coupled with the d state electrons of the Pt atom and the P state electrons of the S atom near the Fermi level, different amounts of impurity levels are introduced into the forbidden band, and the B and N atoms belong to the P type doping. The impurity level reduces the valence band and conduction band to varying degrees, increases the band gap, and the spectral absorption edge undergoes a blue shift in the following order: Pt4S7C > Pt4S7N > Pt4S7B > Pt4S7Si. At 361 nm, the absorption peak of the C and N atom doped system increases, which improves the short wave utilization. The light absorption intensity of Si doped system increased significantly from 596 nm in the long wavelength of visible light, and the static dielectric function also increased significantly, which enhanced the electrical storage capacity of PtS2 material. This study provides a theoretical basis for the appli-cation of PtS2 in optoelectronics, and makes it possible to generate new technologies for microelectronic devices.