Effects of V and Mo dopants on electronic structures, magnetic and optical properties of ZrSe2: First-principles calculations

Abstract

The electronic structures, magnetic and optical properties of pure ZrSe2, V, Mo mono-doped ZrSe2 (V–ZrSe2, Mo–ZrSe2) and (V, Mo) co-doped ZrSe2 are researched by the first-principles of density functional theory (DFT). The results show that V–ZrSe2 and Mo–ZrSe2 can become magnetism, and the total magnetic moments generated are 1.76 μB and 2.06 μB by V–ZrSe2 and Mo–ZrSe2, respectively. The stable ferromagnetism (FM) properties in (V, Mo) co-doped ZrSe2 are mainly derived from the hybridization of V:3 d, Se:4p and Mo:4 d orbitals. Due to the doping of V and Mo atoms, which improves electric conductivity and makes up the infrared absorption coefficient of pure materials. In addition, we find that biaxial strain changes the electronic structure of (V, Mo) co-doped ZrSe2 monolayer, and the ferromagnetism of the system be changed significantly. In conclusion, (V, Mo) co-doped ZrSe2 magnetic semiconductor has excellent potential in spin electronic devices.