Insights into the atomic scale structure, bond characteristics and electrical property of Cu/CuGa2 (001) interface: an experimental and first-principles investigation

doi:10.1007/s10854-023-11017-1

IMR OpenIR

	Insights into the atomic scale structure, bond characteristics and electrical property of Cu/CuGa2 (001) interface: an experimental and first-principles investigation
	Guo, Shihao 1; Wang, Chen 1; Wang, Li 1; Chai, Zhenbang 2; Chen, Yinbo 3,4; Ma, Haitao 1; Wang, Yunpeng 1; Gao, Zhaoqing3,4
通讯作者	Wang, Yunpeng(yunpengw@dlut.edu.cn) ; Gao, Zhaoqing(zqgao@imr.ac.cn)
	2023-08-01
发表期刊	JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
ISSN	0957-4522
卷号	34 期号:22 页码:11
摘要	In this work, first-principles calculation is used to predict the interfacial properties of Cu/CuGa2 (001) interfaces by analyzing the adhesive work, orbital hybridization width and charge density differences. Results indicate that Cu(111)/CuGa2(001) interface has the largest interfacial bonding strength. Cu-d orbitals of Cu slab and the Cu-d orbitals of CuGa2 slab have multiple overlapping peaks at three Cu/CuGa2(001) interfaces, while the orbital hybridization width of Cu(111)/CuGa2 (001) is significantly wider than that of the other two interfaces, suggesting that stronger hybridization between the copper atoms on both sides of Cu(111)/CuGa2 (001) interface. The charge density differences prove that a stronger bonding structure is formed at Cu/CuGa2(001) interface because there exists the stronger charge depletion phenomenon (near the Cu nuclei at the Cu side of the three interfaces and at the position between the two Cu nuclei at the CuGa2 slab side) and the strong charge accumulation along the bonding direction of the interface atoms. Besides, the existence of one two-dimensional free electron gas suggests that the formation of Cu/CuGa2 (001) interface structure at Ga-based alloys/Cu interfaces has little effect on its electron transport.
DOI	10.1007/s10854-023-11017-1
收录类别	SCI
语种	英语
WOS研究方向	Engineering ; Materials Science ; Physics
WOS类目	Engineering, Electrical & Electronic ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter
WOS记录号	WOS:001045210000006
出版者	SPRINGER
引用统计
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/178838
专题	中国科学院金属研究所
通讯作者	Wang, Yunpeng; Gao, Zhaoqing
作者单位	1.Dalian Univ Technol, Sch Mat Sci & Engn, Dalian 116024, Peoples R China 2.Tokyo Inst Technol, Sch Mat & Chem Technol, Dept Mat Sci & Engn, Tokyo 1528552, Japan 3.Chinese Acad Sci, Inst Met Res, Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 4.Univ Sci & Technol China, Sch Mat Sci & Engn, Shenyang 110016, Peoples R China
推荐引用方式 GB/T 7714	Guo, Shihao,Wang, Chen,Wang, Li,et al. Insights into the atomic scale structure, bond characteristics and electrical property of Cu/CuGa2 (001) interface: an experimental and first-principles investigation[J]. JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS,2023,34(22):11.
APA	Guo, Shihao.,Wang, Chen.,Wang, Li.,Chai, Zhenbang.,Chen, Yinbo.,...&Gao, Zhaoqing.(2023).Insights into the atomic scale structure, bond characteristics and electrical property of Cu/CuGa2 (001) interface: an experimental and first-principles investigation.JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS,34(22),11.
MLA	Guo, Shihao,et al."Insights into the atomic scale structure, bond characteristics and electrical property of Cu/CuGa2 (001) interface: an experimental and first-principles investigation".JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS 34.22(2023):11.