拉伸应变对Se、As共掺杂、含有S缺陷的MoS_(2)电子结构的影响  

Influence of MoS_(2) on the Photoelectric Properties with Tensile Strain of Se and As co-doped and S Defects

作　　者：姜艳[1] 王天爽 刘贵立[3] 王佼[1] 韩晶晶[4] JIANG Yan;WANG Tianshuang;LIU Guili;WANG Jiao;HAN Jingjing(Beijing Polytechnic Institute of Industry,Beijing 100042,China;Beijing Beike Land Limited Liability Company,Beijing 101400,China;Shenyang University of Technology,Shenyang 110870,China;Hezhou University,Hezhou 542899,China)

机构地区：[1]北京工业职业技术学院,北京100042 [2]北京北科置地有限责任公司,北京101400 [3]沈阳工业大学,辽宁沈阳110870 [4]贺州学院,广西贺州542899

出　　处：《材料科学与工程学报》2022年第5期879-882,共4页Journal of Materials Science and Engineering

基　　金：北京市科技一般资助项目(KM202010853001);辽宁省教育厅资助项目(LZGD201900);2020年北京工业职业技术学院重点科研课题资助项目(BGY2020 KY-21Z)。

摘　　要：利用第一性原理研究了Se、As共掺杂、有S缺陷及拉伸应变对S缺陷的MoS_(2)材料电子结构的影响。研究发现,Se、As共掺杂后,MoS_(2)能隙增大,而含有S缺陷的模型能隙值减小,施加拉伸应变及Se、As共掺杂使模型能隙值变为0 eV,表现为金属性。相比于无形变模型,拉伸形变使模型的能隙值减小。改性及拉伸形变使结构中Mo-S原子之间电荷密度减小,Mo原子周围电荷聚集度降低,电荷转移至Se-S、As-S周围成键,提高了电子转移及跃迁可能性。Based on the first principles,tensile strain was applied to MoS_(2) co-doped with Se and As and MoS_(2) containing S defects to explore its influence on the electronic structure of MoS_(2) materials.It is found that the application of tensile deformation reduces the stability of the model to different degrees;the energy gap increases after Se and As co-doping,and the energy gap value of the model containing S defects is reduced.Tensile strain and Se and As codoping are applied.The energy gap value of the hybrid model becomes 0 eV,that shows metallicity performance.The energy gap value of the tensile deformation is reduced compared with the non-deformation model.The modification and the tensile deformation make the charge density between the Mo-S atoms in the structure weakened slightly.The degree of charge accumulation around Mo atoms is reduced,and the charge is transferred to Se-S and As-S to form bonds,which improves the possibility of electron transfer and transition.

关 键 词：掺杂 缺陷 拉伸应变 MoS_(2) 电子结构 

分 类 号：O65[理学—分析化学]