Effect of transition metals doping on electronic structure and optical properties of beta-Ga2O3

doi:10.1088/2053-1591/abde10

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	Effect of transition metals doping on electronic structure and optical properties of beta-Ga2O3
	Gao, Shanshan 2; Li, Weixue 1,2; Dai, Jianfeng 1,2; Wang, Qing 1,2; Suo, Zhongqiang 2
刊名	MATERIALS RESEARCH EXPRESS
	2021-02
卷号	8 期号:2 页码:-
关键词	first-principles calculation electronic structure optical properties Ga2O3 effective mass
DOI	10.1088/2053-1591/abde10
英文摘要	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.
WOS研究方向	Materials Science
语种	英语
出版者	IOP Publishing Ltd
WOS记录号	WOS:000617566500001
内容类型	期刊论文
源URL	[http://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, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Peoples R China;
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):-.