Effect of non-metallic doping on the electronic structure and optical properties of ZrSe2

Abstract

The optoelectronic properties of non-metal (B, N, O, C, F) doped and biaxial tensile strain in the x–y direction of O-doped and N-doped ZrSe2, including energy band structure, density of states, dielectric function, and absorption coefficients, have been calculated by a first-principles approach based on density-functional theory. It is shown that the doped system has a low formation energy, indicating that the structure can exist stably. The B, C, and N atom-doped systems show impurity energy levels near the Fermi energy level, narrowing the bandgap, enhancing the electron transport ability, and increasing the electrical conductivity. Biaxial stretching was applied to the ZrSe2 structure before and after O and N doping, and it was found that the stability of the ZrSe2, Zr9Se[Formula: see text]O[Formula: see text] and Zr9Se[Formula: see text]N1 structures was found to decrease gradually with increasing strain. The energy bandwidth of the doped system in the Zr9Se[Formula: see text] O1system at a tensile strain of 4% is a maximum of 0.924[Formula: see text]eV; from the density of states, it is found that there is a very obvious orbital hybridization of Se-4p and Zr-d. The doped system has the largest effect on the dielectric function at 6% tensile strain and on the absorption coefficient at 8%. In the Zr9Se[Formula: see text]N1 system, stretching 8% energy bandwidth is a maximum of 0.788[Formula: see text]eV, the tensile strain of 8% has the greatest effect on the dielectric function, and a tensile strain of 6% has the most significant effect on the absorption coefficient.