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Investigation of the Electronic Structures and Optical Properties of Zinc-Blende ZnS Doped with Transition Metals From a First-Principles Method
Lu, Xuefeng1,2,3; Lei, Qingfeng1; Gao, Xu1; Ren, Junqiang1; Guo, Xin1; La, Peiqing1,2
刊名PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS
2018-09
卷号255期号:9
关键词charge difference density electronic structures first-principles optical properties zinc sulfide
ISSN号0370-1972
DOI10.1002/pssb.201800106
英文摘要

Based on first-principles with the generalized gradient approximation (GGA) of the Perdew-Burke-Ernzerhof (PBE) form, the authors carry out systematic investigations regarding the electronic structures and optical properties of zinc-blende (ZB) ZnS doped with six types of transition metals. The Cd-doped system has greater structural stability with a lower formation energy of 0.526eV compared to other systems. Additionally, the band structures of systems are employed to show the superior semiconductor capacity of Mo- and Pt-doped systems with decreased band gaps (E-G) of 0.978eV and 0.843eV, which are smaller than those of the pure system and others. Moreover, charge difference density maps show that the covalent properties of MoS and PtS bonds are enhanced by exposing the electron-deficient region. Meantime, optical properties, including absorption and reflectivity spectra, dielectric constant, and loss function, are introduced to reveal that the absorption spectra curves reach the lowest absorption peak of 2.375x10(5)cm(-1) at 7.227eV for the Mo-doped system, in which the system exhibits a relatively negative reflectivity spectrum and dielectric loss that is expected in the solar cell industry, predicting its broad scope of application prospects in the photoelectric and microelectronic device fields.

资助项目National Natural Science Foundation of China[51662026][51402142][51561020] ; China Postdoctoral Science Foundation[2015M572615][2016T90959] ; Gansu Provincial Youth Science and Technology Fund Projects[1606RJZA157][1610RJZA005][1610RJZA014] ; Program for Hong Liu Young Teachers in Lanzhou University of Technology[Q201401]
WOS研究方向Physics
语种英语
出版者WILEY-V C H VERLAG GMBH
WOS记录号WOS:000444230600005
状态已发表
内容类型期刊论文
源URL[http://119.78.100.223/handle/2XXMBERH/32475]  
专题材料科学与工程学院
省部共建有色金属先进加工与再利用国家重点实验室
通讯作者Lu, Xuefeng
作者单位1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, 287 Langongping Rd, Lanzhou 730050, Gansu, Peoples R China
2.Lanzhou Univ Technol, Minist Educ, Key Lab Nonferrous Met Alloys & Proc, 287 Langongping Rd, Lanzhou 730050, Gansu, Peoples R China
3.Lanzhou Univ Technol, Mat Sci & Engn Dept, Lanzhou 730050, Gansu, Peoples R China
推荐引用方式
GB/T 7714
Lu, Xuefeng,Lei, Qingfeng,Gao, Xu,et al. Investigation of the Electronic Structures and Optical Properties of Zinc-Blende ZnS Doped with Transition Metals From a First-Principles Method[J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS,2018,255(9).
APA Lu, Xuefeng,Lei, Qingfeng,Gao, Xu,Ren, Junqiang,Guo, Xin,&La, Peiqing.(2018).Investigation of the Electronic Structures and Optical Properties of Zinc-Blende ZnS Doped with Transition Metals From a First-Principles Method.PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS,255(9).
MLA Lu, Xuefeng,et al."Investigation of the Electronic Structures and Optical Properties of Zinc-Blende ZnS Doped with Transition Metals From a First-Principles Method".PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS 255.9(2018).
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