李凌云,林龙,韩林浩,（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）,2026,45(6):193-199.

Li L Y, Lin L, Han L H, First-principles study on electronic structure and magnetic properties of （V，Mn） co-doped SnSe₂ [J].Journal of Henan Polytechnic University(Natural Science) ,2026,45(6):193-199.

（V，Mn）共掺杂SnSe₂电子结构及磁学性质第一性原理研究

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  454003

摘要: 目的 为了系统研究过渡族金属硫化物特殊的硫族元素-金属-硫族元素层组成的结构而诱发奇特的性能，进行针对二维过渡金属硫化物SnSe2改性的研究。  方法 采用基于密度泛函理论的第一性原理计算方法，选取广义梯度近似下的交换关联泛函，结合Hubbard U修正（GGA+U）处理过渡金属3d轨道的强电子关联效应，以保证电子结构与磁学性质计算的准确性。构建4×4×1的SnSe₂单层超胞作为计算基底，分别建立本征SnSe₂、过渡金属（V，Mn）单掺杂SnSe₂以及V，Mn共掺杂SnSe₂四种计算模型。在对所有模型进行几何结构充分弛豫、实现能量与力的收敛后，系统计算各体系的能带结构、分波态密度、原子磁矩分布、自旋极化特性及光吸收系数等关键物理量，对比分析不同掺杂模式下的物性差异与微观作用机制。  结果 首先计算出本征SnSe₂是带隙为0.781 eV的直接带隙半导体材料，并且本征SnSe₂不具有磁性。然后计算出V，Mn单掺杂SnSe₂有磁矩的产生，这是由于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。随后计算出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，Mn 3d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 通过掺杂调控SnSe₂的磁性和光学性质，使SnSe₂成为潜在的用于自旋电子和光电器件的二维材料。

关键词:SnSe;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:国家自然科学基金资助项目（U2004209）

收稿日期:2024/07/11

修回日期:2024/09/26

出版日期:2026/10/09

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

Li Lingyun1, Lin Long2, Han Linhao2

1.Do-Fluoride New Materials Co.， Ltd.， Jiaozuo  454150， Henan， China；2.School of Materials Science and Engineering， Henan Polytechnic University， Jiaozuo  454003， Henan， China

Abstract: Objectives To systematically explore the extraordinary properties arising from the unique "chalcogen-metal-chalcogen" layered architecture of transition metal dichalcogenides， this work focuses on the modification of two-dimensional SnSe2， a representative transition metal dichalcogenide. By delving into interatomic interactions， this study aims to provide novel insights for the design and development of advanced functional materials.  Methods First-principles calculations based on density functional theory （DFT） are adopted. The exchange-correlation functional within the generalized gradient approximation （GGA）， coupled with the Hubbard U correction （GGA+U）， is applied to account for the strong electron correlation effect of transition metal 3d orbitals， ensuring the calculation accuracy of electronic structures and magnetic properties. A 4×4×1 supercell of SnSe₂ monolayer is constructed as the computational substrate， and four calculation models are established respectively： pristine SnSe₂， transition metal （V， Mn） mono-doped SnSe₂， and V-Mn co-doped SnSe₂. After full geometric relaxation of all models to achieve convergence of total energy and atomic forces， key physical quantities including band structure， partial density of states， atomic magnetic moment distribution， spin polarization characteristics and optical absorption coefficient are systematically computed， and the differences in physical properties and underlying microscopic mechanisms under different doping modes are comparatively analyzed.  Results Firstly，it is calculated that intrinsic SnSe₂ is a direct bandgap semiconductor material with a band gap 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，Mn 3d orbital electrons inducing spin polarization of the surrounding Se 4p state electrons presenting ferromagnetism. Conclusions Modulation of the magnetic and optical properties of SnSe₂ by doping makes SnSe₂ a potential two-dimensional material for spintronic and optoelectronic devices.

Key words: SnSe; electronic structure; magnetism; optical property; first principle