南方科技大学知识苑(SUSTech KC): The Interplay of Interstitial and Substitutional Copper in Zinc Oxide

题名	The Interplay of Interstitial and Substitutional Copper in Zinc Oxide
作者	Hou, Qing 1,2,3; Buckeridge, John 4; Walsh, Aron 5; Xie, Zijuan6,7 ; Lu, You 8; Keal, Thomas W.8; Guan, Jingcheng 3; Woodley, Scott M.3; Catlow, C. Richard A.3,9; Sokol, Alexey A.3
通讯作者	Hou, Qing; Buckeridge, John; Catlow, C. Richard A.; Sokol, Alexey A.
发表日期	2021-12-14
DOI	10.3389/fchem.2021.780935
发表期刊	Frontiers in Chemistry 影响因子和分区
ISSN	2296-2646
卷号	9
摘要	Cu impurities are reported to have significant effects on the electrical and optical properties of bulk ZnO. In this work, we study the defect properties of Cu in ZnO using hybrid quantum mechanical/molecular mechanical (QM/MM)-embedded cluster calculations based on a multi-region approach that allows us to model defects at the true dilute limit, with polarization effects described in an accurate and consistent manner. We compute the electronic structure, energetics, and geometries of Cu impurities, including substitutional and interstitial configurations, and analyze their effects on the electronic structure. Under ambient conditions, Cu-Zn is the dominant defect in the d(9) state and remains electronically passive. We find that, however, as we approach typical vacuum conditions, the interstitial Cu defect becomes significant and can act as an electron trap.
关键词	zinc oxide copper hybrid QM MM dopant defects
相关链接	[来源记录]
收录类别	SCI
语种	英语
学校署名	其他
资助项目	[EP/R029431] ; [EP/T022213]
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000737272700001
出版者	FRONTIERS MEDIA SA
来源库	Web of Science
引用统计	被引频次[WOS]：5
成果类型	期刊论文
条目标识符	http://sustech.caswiz.com/handle/2SGJ60CL/259966
专题	量子科学与工程研究院理学院_物理系
作者单位	1.Univ Shanghai Sci & Technol, Inst Photon Chips, Shanghai, Peoples R China 2.Univ Shanghai Sci & Technol, Sch Mat & Chem, Shanghai, Peoples R China 3.UCL, Dept Chem, Kathleen Lonsdale Mat Chem, London, England 4.London South Bank Univ, Sch Engn, London, England 5.Imperial Coll London, Dept Mat, London, England 6.Southern Univ Sci & Technol, Shenzhen Inst Quantum Sci & Technol, Shenzhen, Peoples R China 7.Southern Univ Sci & Technol, Dept Phys, Shenzhen, Peoples R China 8.UKRI STFC Daresbury Lab, Sci Comp Dept, Warrington, Cheshire, England 9.Cardiff Univ, Sch Chem, Cardiff, Wales
推荐引用方式 GB/T 7714	Hou, Qing,Buckeridge, John,Walsh, Aron,et al. The Interplay of Interstitial and Substitutional Copper in Zinc Oxide[J]. Frontiers in Chemistry,2021,9.
APA	Hou, Qing.,Buckeridge, John.,Walsh, Aron.,Xie, Zijuan.,Lu, You.,...&Sokol, Alexey A..(2021).The Interplay of Interstitial and Substitutional Copper in Zinc Oxide.Frontiers in Chemistry,9.
MLA	Hou, Qing,et al."The Interplay of Interstitial and Substitutional Copper in Zinc Oxide".Frontiers in Chemistry 9(2021).