Effect of Vacancy Defects on the Properties of CoS_(2) and FeS_(2)  

作　　者：冯中营 ZHANG Jianmin WANG Xiaowei YANG Wenjin JING Yinlan YANG Yan FENG Zhongying;ZHANG Jianmin;WANG Xiaowei;YANG Wenjin;JING Yinlan;YANG Yan(Department of Science,Taiyuan Institute of Technology,Taiyuan 030008,China;Computational Physics Research Center,Taiyuan In-stitute of Technology,Taiyuan 030008,China;College of Physics and Information Technology,Shaanxi Normal University,Xi’an 710119,China;Collaborative Innovation Center of Extreme Optics,Shanxi University,Taiyuan 030006,China;Department of Physics,College of Science,North University of China,Taiyuan 030051,China)

机构地区：[1]Department of Science,Taiyuan Institute of Technology,Taiyuan 030008,China [2]Computational Physics Research Center,Taiyuan In-stitute of Technology,Taiyuan 030008,China [3]College of Physics and Information Technology,Shaanxi Normal University,Xi’an 710119,China [4]Collaborative Innovation Center of Extreme Optics,Shanxi University,Taiyuan 030006,China [5]Department of Physics,College of Science,North University of China,Taiyuan 030051,China

出　　处：《Journal of Wuhan University of Technology(Materials Science)》2024年第3期627-638,共12页武汉理工大学学报（材料科学英文版）

基　　金：Funded by the Scientific and Technologial Innovation Programs of Higher Education Institutions in Shanxi (No. 2020L0628);the Taiyuan Institute of Technology Scientific Research Initial Funding (No. 2022KJ072);the Program for the (Reserved) Discipline Leaders of Taiyuan Institute of Technology;the Fundamental Research Funds for the Central Universities (Nos. 2017TS004, 2017TS006, and GK201704005);Supported by HZWTECH for providing computational facilities

摘　　要：In order to explore the effect of vacancy defects on the structural,electronic,magnetic and optical properties of CoS_(2) and FeS_(2),first-principles calculation method was used to investigate the alloys.The calculated results of materials without vacancy are consistent with those reported in the literatures,while the results of materials with vacancy defect were different from those of literatures due to the difference vacancy concentration.The Co vacancy defect hardly changes the half-metallic characteristic of CoS_(2).The Fe vacancy defect changes FeS_(2) from semiconductor to half-metal,and the bottom of the spin-down conduction band changes from the p orbital state of S to the d(t_(2g))orbital state of Fe,while the top of the valence band remains the d orbital d(eg)state of Fe.The half-metallic Co vacancy defects of CoS_(2) and Fe vacancy defects of FeS_(2) are expected to be used in spintronic devices.S vacancy defects make both CoS_(2) and FeS_(2) metallic.Both the Co and S vacancy defects lead to the decrease of the magnetic moment of CoS_(2),while both the Fe and S vacancy defects lead to the obvious magnetic property of FeS_(2).Vacancy defects enhance the absorption coefficient of infrared band and long band of visible light obviously,and produce obvious red shift phenomenon,which is expected to be used in photoelectric devices.

关 键 词：cobalt disulfide iron disulfide vacancy defect fist principles 

分 类 号：TQ138.1[化学工程—无机化工]