李凌云，林龙等. （V，Mn）共掺杂SnSe₂电子结构及磁学性质第一性原理研究[J].河南理工大学学报(自然科学版)，doi:10.16186/j.cnki.1673-9787. 2024070052.

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.

（V，Mn）共掺杂SnSe₂电子结构及磁学性质第一性原理研究(网络首发)

李凌云1，林龙2，韩林浩2

1. 多氟多新材料股份有限公司,河南 焦作 454150；2.河南理工大学 材料科学与工程学院,河南 焦作 454000

摘要: 目的 二维过渡族金属硫化物是一种以“硫族元素-金属-硫族元素”层组成的像三明治一样的结构，近年来由于其优异的物理性能和可应用性强的特点被研究者广泛关注。二维过渡金属硫化物可以通过掺杂，引入空穴等对结构进行修饰的方式来调节其性质，进而深入分析原子之间相互作用，最终给新材料的设计与研发提供新的思路。方法 二硒化锡(SnSe₂)是一种层状半导体化合物，其光电和热电性能已被探索，与其他金属硫族化合物一样，共价键是通过弱夹层与范德华力(vdW)相互作用形成的。研究者在不同领域对SnSe₂进行了大量的研究，极大地拓宽了SnSe₂在光学、电学、热学等方面的应用。此外还采用了过渡金属掺杂、表面吸附、构建异质结构等研究方法来改善SnSe₂的性能。关于过渡金属掺杂调节SnSe₂的铁磁性和磁性来源的报道相对较少，本文采用基于密度泛函理论GGA+U方法对V，Mn掺杂SnSe₂体系的电子结构、磁性和光学性质做了第一性原理计算。结果 首先计算出本征SnSe₂ 是带系为0.781 eV的直接带隙半导体材料，并且本征SnSe₂不具有磁性。接下来计算V，Mn单掺杂SnSe₂有磁矩的产生，是由于V，Mn原子的引入使得在费米能级附近V: 3d，Mn: 3d和Se: 4p态电子发生自旋极化，产生净磁矩显现出铁磁性。随后计算的V，Mn共掺杂SnSe₂体系的电子性质和磁学性能，磁性来源主要是通过过渡金属V，Mn3d轨道电子诱导周围Se:4p态电子发生自旋极化呈现出铁磁性。结论 SnSe₂是潜在的用于自旋电子和光电器件的二维材料。

关键词:SnSe₂；电子结构；磁性；光学性质；第一性原理

doi: 10.16186/j.cnki.1673-9787.2024070052

基金项目: 国家自然科学基金联合基金重点资助项目(U2004209)

收稿日期：2024-07-11

修回日期：2024-09-23

网络首发日期：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