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 |
DOI | 10.1002/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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