Electronic structure and optical properties of doped gallium phosphide: A first-principles simulation | |
Lu, Xuefeng1,2; Gao, Xu1; Li, Cuixia1,2; Ren, Junqiang1; Guo, Xin1; La, Peiqing1,2 | |
刊名 | PHYSICS LETTERS A |
2017-09-18 | |
卷号 | 381期号:35页码:2986-2992 |
关键词 | First-principles Electronic structures Charge density difference Optical properties Gallium phosphide |
ISSN号 | 0375-9601 |
DOI | 10.1016/j.physleta.2017.07.016 |
英文摘要 | Using DET-GGA-PW91 calculations we investigate the electronic structures and optical properties of doped GaP. It is found that the lattice constants and volume increase slightly for Al, In, As and Sb doped systems and E-G distinctly decrease after doping. The formation energies are 0.587 and 0.273 eV for As and Sb doped systems, respectively, and lower remarkably than those in other systems, indicating that the stability of the two systems is higher. The direct band gap transition occurs when doped with In, As and Sb elements. The charge density difference images reveal that electron loss near Al atom is observed accompanying the enhancement of covalent bond feature, and then electron enrichment is present around N atom demonstrating that the ionic bond characteristic is obvious. The Sb-doped system has the higher static dielectric constant illustrating the applications in semiconductor devices. The absorption peak value is located at 194.7 nm for Al-doped system and this shows that the system can absorb a large amount of light and displays "Barrier-type" characteristics in UV region. In the visible region, the doped systems have lower reflectivity coefficient, indicating that the systems all have "clear-type" properties. This is conducive to fundamentally insights to a tunable band gap semiconductor with enormous potential in device fields. (C) 2017 Elsevier B.V. All rights reserved. |
资助项目 | National Natural Science Foundation of China[51662026][51402142][51561020] ; China Postdoctoral Science Foundation[2015M572615][2016790959] ; Gansu Provincial Youth Science and Technology Fund Projects[1606RJZA157] ; Program for Hong Liu Young Teachers in Lanzhou University of Technology[Q201401] ; open fund of the State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metals[SKLAB02015010][SKLAB02015011] |
WOS研究方向 | Physics |
语种 | 英语 |
出版者 | ELSEVIER SCIENCE BV |
WOS记录号 | WOS:000410012900017 |
状态 | 已发表 |
内容类型 | 期刊论文 |
源URL | [http://119.78.100.223/handle/2XXMBERH/33101] |
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; Guo, Xin |
作者单位 | 1.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China 2.Lanzhou Univ Technol, Minist Educ, Key Lab Nonferrous Met Alloys & Proc, Lanzhou 730050, Gansu, Peoples R China |
推荐引用方式 GB/T 7714 | Lu, Xuefeng,Gao, Xu,Li, Cuixia,et al. Electronic structure and optical properties of doped gallium phosphide: A first-principles simulation[J]. PHYSICS LETTERS A,2017,381(35):2986-2992. |
APA | Lu, Xuefeng,Gao, Xu,Li, Cuixia,Ren, Junqiang,Guo, Xin,&La, Peiqing.(2017).Electronic structure and optical properties of doped gallium phosphide: A first-principles simulation.PHYSICS LETTERS A,381(35),2986-2992. |
MLA | Lu, Xuefeng,et al."Electronic structure and optical properties of doped gallium phosphide: A first-principles simulation".PHYSICS LETTERS A 381.35(2017):2986-2992. |
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