Effect of transition metals doping on electronic structure and optical properties of beta-Ga2O3 | |
Gao, Shanshan1; Li, Weixue1,2; Dai, Jianfeng1,2; Wang, Qing1,2; Suo, Zhongqiang1 | |
2021-02 | |
发表期刊 | MATERIALS RESEARCH EXPRESS |
卷号 | 8期号:2页码:- |
摘要 | The effects of transition metal (Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn) doping on the stability, electronic structure and optical properties of beta-Ga2O3 have been studied using GGA and GGA + U. The results show that the U value can correct the strong interaction of the d-layer, causing orbital hybridization and affecting the position and number of impurity energy levels. It can move the conduction band to higher energy levels and weaken the role of Ga-3p in the valence band. The Ti-doped beta-Ga2O3 is easily formed, followed by V, Cr, Sc, Fe, Mn, Co, Ni, Cu, and Zn doping. Some bands change regularly with the increase of atomic number. All systems become degraded semiconductors after doping. All doping will make the beta-Ga2O3 red shift. Among them, the absorption intensity of Cu doping in the visible light range is significantly improved. |
关键词 | first-principles calculation electronic structure optical properties Ga2O3 effective mass |
DOI | 10.1088/2053-1591/abde10 |
收录类别 | EI ; SCOPUS ; SCIE |
语种 | 英语 |
WOS研究方向 | Materials Science |
WOS类目 | Materials Science, Multidisciplinary |
WOS记录号 | WOS:000617566500001 |
出版者 | IOP Publishing Ltd |
引用统计 | |
文献类型 | 期刊论文 |
条目标识符 | https://ir.lut.edu.cn/handle/2XXMBERH/147304 |
专题 | 理学院 能源与动力工程学院 |
作者单位 | 1.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China; 2.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China |
第一作者单位 | 理学院 |
第一作者的第一单位 | 理学院 |
推荐引用方式 GB/T 7714 | Gao, Shanshan,Li, Weixue,Dai, Jianfeng,et al. Effect of transition metals doping on electronic structure and optical properties of beta-Ga2O3[J]. MATERIALS RESEARCH EXPRESS,2021,8(2):-. |
APA | Gao, Shanshan,Li, Weixue,Dai, Jianfeng,Wang, Qing,&Suo, Zhongqiang.(2021).Effect of transition metals doping on electronic structure and optical properties of beta-Ga2O3.MATERIALS RESEARCH EXPRESS,8(2),-. |
MLA | Gao, Shanshan,et al."Effect of transition metals doping on electronic structure and optical properties of beta-Ga2O3".MATERIALS RESEARCH EXPRESS 8.2(2021):-. |
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