Effect of Cu/Al doping on electronic structure and optical properties of ZnO

doi:10.1016/j.rinp.2019.102649

IR > 理学院

	Effect of Cu/Al doping on electronic structure and optical properties of ZnO
	Dai, Jianfeng1,2 ; Suo, Zhongqiang 2; Li, Zengpeng 2; Gao, Shanshan 2
	2019-12
发表期刊	RESULTS IN PHYSICS
ISSN	2211-3797
卷号	15
摘要	The stability, electronic structure, conductivity and optical properties of Cu/Al doped ZnO in the condition of different concentrations and different positions were studied by using the first-principles generalized gradient approximation plane-wave pseudopotential method combined with Hubbard U correction based on density functional theory. Geometric optimization and energy calculations for the original structure of pure ZnO, Zn0.96875R0.03125O (R replaces Cu or Al) and Zn1-x-yCuxAlyO (x, y = 0.03125, 0.03125; 0.0625, 0.03125 and 0.03125, 0.0625). The results show that the co-doped systems are more stable than single-doped, and each of the systems is easier to form under 0-rich conditions. When doping at the same concentration, the volume of the system with different impurity atoms on the same horizontal plane is small. In this paper, the co-doping can greatly reduce the band-gap of ZnO, so that the absorption edge of each system is red-shifted, the absorption of Zn0.90625Cu0.0625Al0.03125O in visible light is the strongest. The carrier mobility and conductivity of each system were calculated by the relative quantity of carriers and the effective mass. It is found that co-doping is more beneficial to the conduction than single-doping, and the influence of the concentration of Al on the conductivity of the system is larger than that of Cu.
关键词	Cu/Al co-doped ZnO Electronic structure Conductivity Optical properties
DOI	10.1016/j.rinp.2019.102649
收录类别	SCI ; SCIE
语种	英语
WOS研究方向	Materials Science ; Physics
WOS类目	Materials Science, Multidisciplinary ; Physics, Multidisciplinary
WOS记录号	WOS:000502391000125
出版者	ELSEVIER
引用统计	被引频次：30[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/64159
专题	理学院
通讯作者	Suo, Zhongqiang
作者单位	1.State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Gansu, Peoples R China; 2.Lanzhou Univ Technol, Sch Sci, Lanzhou 730050, Gansu, Peoples R China
第一作者单位	理学院
通讯作者单位	理学院
推荐引用方式 GB/T 7714	Dai, Jianfeng,Suo, Zhongqiang,Li, Zengpeng,et al. Effect of Cu/Al doping on electronic structure and optical properties of ZnO[J]. RESULTS IN PHYSICS,2019,15.
APA	Dai, Jianfeng,Suo, Zhongqiang,Li, Zengpeng,&Gao, Shanshan.(2019).Effect of Cu/Al doping on electronic structure and optical properties of ZnO.RESULTS IN PHYSICS,15.
MLA	Dai, Jianfeng,et al."Effect of Cu/Al doping on electronic structure and optical properties of ZnO".RESULTS IN PHYSICS 15(2019).