LI L Y, LIN L, et al． First-principles study on electronic structure and magnetic properties of (V, Mn) co-doped SnSe₂［J］. Journal of Henan Polytechnic University( Natural Science)， doi: 10.16186/j.cnki.1673-9787.2024070052.

doi: 10.16186/j.cnki.1673-9787.2024070052

Received： 2024-07-11

Revised： 2024-09-23

Online： 2025-10-21

First-principles study on electronic structure and magnetic properties of (V, Mn) co-doped SnSe₂ (Online)

LI Lingyun1, LIN Long2, HAN Linhao2

1. Do-Fluoride New Materials Co., Ltd, Jiaozuo 454000, China；2. School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, China

Abstract: Objectives Two-dimensional transition group metal sulfides (TGMS) are sandwich-like structures composed of layers of “sulfur-metal-sulfur elements”, which have attracted a lot of attention in recent years due to their excellent physical properties and high applicability. Two-dimensional transition metal sulfides can be modified by doping, introducing holes and other structural modifications to regulate their properties, and then analyze the interatomic interactions in depth, which ultimately provides new ideas for the design and development of new materials.  Methods Tin diselenide (SnSe₂) is a layered semiconductor compound whose optoelectronic and thermoelectronic properties have been explored, and like other metal-sulfur compounds, covalent bonds are formed through weak intercalation with van der Waals force (vdW) interactions. Researchers have conducted numerous studies on SnSe₂ in different fields, which have greatly broadened the applications of SnSe₂ in optics, electricity and thermoelectrics. Research methods such as transition metal doping, surface adsorption, and construction of heterostructures have also been employed to improve the properties of SnSe₂. There are relatively few reports on transition metal doping to modulate the ferromagnetism and magnetic origin of SnSe₂. In this paper, first-principles calculations of the electronic structure, magnetic and optical properties of the V, Mn-doped SnSe₂ system are done using the density-functional theory GGA+U-based method. Results Firstly, it is calculated that intrinsic SnSe₂ is a direct bandgap semiconductor material with a band system of 0.781 eV and that intrinsic SnSe₂ is not magnetic. Next, it is calculated that V,Mn singly doped SnSe₂ has magnetic moments due to the introduction of V, Mn atoms that spin-polarize the electrons of the V: 3d, Mn: 3d, and Se: 4p states in the vicinity of the Fermi energy level, resulting in a net magnetic moment that reveals ferromagnetism. Subsequent calculations of the electronic and magnetic properties of the V, Mn co-doped SnSe₂ system show that the source of magnetism is mainly through the transition metal V, Mn3d orbital electrons inducing spin polarization of the surrounding Se:4p state electrons presenting ferromagnetism. Conclusions SnSe₂ is a potential two-dimensional material for spintronic and optoelectronic devices.

Key words: SnSe₂; electronic structure; magnetism; optical properties; first principles