应变对二维WSe_(2)材料磁性影响的计算研究  

Computational Study on the Magnetic Infl uence of Strain on Two-dimensional WSe_(2) Materials

作　　者：韩医临 宁福林 杨梦雪 任杰[3] 王敏[2] Han Yilin;Ning Fulin;Yang Mengxue;Ren Jie;Wang Min(Department of Construction Engineering and Legal Aff airs,Hebei Vocational College of Politics and Law,Hebei,050046;School of Information Science and Engineering,Hebei University of Science and Technology,Hebei,050018;School of Science,Hebei University of Science and Technology,Hebei,050018)

机构地区：[1]河北政法职业学院建筑工程与法务系,河北050046 [2]河北科技大学信息科学与工程学院,河北050018 [3]河北科技大学理学院,河北050018

出　　处：《当代化工研究》2023年第24期177-179,共3页Modern Chemical Research

摘　　要：本文采用基于密度泛函理论的第一性原理计算研究,通过构建完美体系的WSe_(2)模型以及分别在体系中引入本征缺陷如W原子空位、Se原子空位等,并对这三种模型施加0%到10%的拉伸应变,计算研究WSe_(2)的磁电子性质变化情况。计算研究发现,完美WSe_(2)单层材料是一个没有磁性的半导体,其禁带宽度为2.1eV左右;缺失一个Se原子的WSe_(2)在应变较小时没有磁矩,而当应变达到一定值时磁矩会突增至2.0μ_(B)。当WSe_(2)引入一个W空位后,其电子结构性质会发生显著改变,比如将会产生4.0μ_(B)左右的磁矩、禁带宽度变为0等。This article employs first-principles calculations based on density functional theory to investigate the magnetic and electronic properties of WSe_(2).By constructing perfect models of the WSe_(2) system and separately introducing intrinsic defects such as W atomic vacancy,Se atomic vacancy,etc.,and applying strains ranging from 0%to 10%to these three models,the studies examine the changes in the magnetic and electronic properties of WSe_(2).The results reveal that a perfect monolayer of WSe_(2) is a non-magnetic semiconductor with a bandgap width of approximately 2.1 eV.WSe_(2) with a missing Se atom exhibits no magnetic moment at lower strains,but the magnetic moment sharply increases to 2.0μ_(B) when the strain reaches a certain value.Upon introducing one W vacancy into WSe_(2),significant changes occur in its electronic structure,such as generating a magnetic moment of approximately 4.0μ_(B) and reducing the bandgap width to zero.

关 键 词：WSe_(2) 单层材料 第一性原理 电子结构 自旋电子学 

分 类 号：TQ136.13[化学工程—无机化工]