First-principles calculations of magnetic and optical properties of (V, Mn) co-doped ZrS2

Abstract

The magnetic and optical properties of V-doped and Mn-doped and (V, Mn) co-doped ZrS₂ monolayer have been investigated using first principles. Magnetism can be introduced in the case of transition metal atoms doping, and magnetism comes from the hybridization of the 3d orbitals of the doped atoms and the 3p orbitals of the adjacent atoms S. The magnetic properties of the (V, Mn) co-doped ZrS₂ monolayer are mainly derived from the hybridization between the V: 3d, Mn: 3d, and S: 3p orbitals. And HfS₂ retained DMS properties after three doping methods. Subsequently, the magnetic coupling state and optical properties of (V, Mn) co-doped ZrS₂ were studied by introducing strain. The results show that ferromagnetism is maintained at −6 %–6 %, and the Curie temperature increases under tensile strain. In addition, (V, Mn) co-doped ZrS₂ improved the infrared absorption coefficient, and the introduction of strain further improved the infrared absorption coefficient.