| Insights into the atomic scale structure, bond characteristics and electrical property of Cu/CuGa2 (001) interface: an experimental and first-principles investigation | |
Guo, Shihao1; Wang, Chen1; Wang, Li1; Chai, Zhenbang2; Chen, Yinbo3,4; Ma, Haitao1; Wang, Yunpeng1; Gao, Zhaoqing3,4
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| Corresponding Author | Wang, Yunpeng(yunpengw@dlut.edu.cn) ; Gao, Zhaoqing(zqgao@imr.ac.cn) |
| 2023-08-01 | |
| Source Publication | JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS
 |
| ISSN | 0957-4522 |
| Volume | 34Issue:22Pages:11 |
| Abstract | 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 |
| Indexed By | SCI |
| Language | 英语 |
| WOS Research Area | Engineering ; Materials Science ; Physics |
| WOS Subject | Engineering, Electrical & Electronic ; Materials Science, Multidisciplinary ; Physics, Applied ; Physics, Condensed Matter |
| WOS ID | WOS:001045210000006 |
| Publisher | SPRINGER |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://ir.imr.ac.cn/handle/321006/178838 |
| Collection | 中国科学院金属研究所 |
| Corresponding Author | Wang, Yunpeng; Gao, Zhaoqing |
| Affiliation | 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 |
| Recommended Citation 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. |
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