Tunable band gap of diamond twin boundaries by strain engineering
文献类型：期刊论文
| 作者 | Yan, Xuexi1,2; Jiang, Yixiao1,2; Yang, Bing1; Ma, Shangyi1; Yao, Tingting1,2; Tao, Ang1,2; Chen, Chunlin1,2; Ma, Xiuliang1,3; Ye, Hengqiang2 |
| 刊名 | CARBON
 |
| 出版日期 | 2022-11-05 |
| 卷号 | 200页码:483-490 |
| 关键词 | Band gap Twin boundary Diamond Transmission electron microscopy First -principles calculations Strain engineering |
| ISSN号 | 0008-6223 |
| DOI | 10.1016/j.carbon.2022.08.065 |
| 通讯作者 | Chen, Chunlin(clchen@imr.ac.cn) |
| 英文摘要 | Diamond thin films are promising wide band gap semiconductor materials for applications in electronic and microwave devices. Revealing the mechanism of how twin boundaries impact the band gap of diamond is of critical importance since they are the most common defects in polycrystalline diamond films. Here, nano -crystalline diamond films are synthesized by microwave plasma-enhanced chemical vapor deposition. The atomic and electronic structures of diamond lamellar and fivefold twins, and their evolution behaviors with the increase of axial tensile strain, are investigated by combining aberration-corrected transmission electron mi-croscopy with first-principles calculations. There is no intrinsic stress concentration at the lamellar twin boundary, and its band gap equals to that of the bulk diamond (i.e., 5.3 eV). An intrinsic in-plane compressive stress field is formed and the band gap is increased evidently (i.e., 0.6 eV) in the center of fivefold twins. When applying an axial tensile strain up to 15%, the band gaps of the bulk diamond, lamellar and fivefold twins reduce significantly to 2.2 eV, 2.1 eV and 2.4 eV, respectively, which are mainly due to the decrease of pz orbital energy caused by the increase of axial bond length during the tensile process. Under the same axial tensile strain, the band gap of the fivefold twin is always larger than those of the lamellar twin and the bulk diamond due to the formation of in-plane five-membered carbon rings in the center. The findings of the tunable band gap by strain engineering will benefit for the innovation and design of advanced diamond functional devices. |
| 资助项目 | National Natural Science Foundation of China[52125101] ; National Natural Science Foundation of China[51971224] ; National Natural Science Foundation of China[52001309] ; National Natural Science Foundation of China[52172056] ; Basic and Applied Basic Research Major Programme of Guangdong Province, China[2021B0301030003] ; CAS Interdisciplinary Innovation Team[292020000008] ; Key Research Program of Frontier Sciences, CAS[QYZDY-SSW-JSC027] ; Jihua Laboratory[X210141TL210] |
| WOS研究方向 | Chemistry ; Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000860659200003 |
| 出版者 | PERGAMON-ELSEVIER SCIENCE LTD |
| 资助机构 | National Natural Science Foundation of China ; Basic and Applied Basic Research Major Programme of Guangdong Province, China ; CAS Interdisciplinary Innovation Team ; Key Research Program of Frontier Sciences, CAS ; Jihua Laboratory |
| 源URL | [http://ir.imr.ac.cn/handle/321006/175840]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 通讯作者 | Chen, Chunlin |
| 作者单位 | 1.Univ Sci & Technol China, Chinese Acad Sci, Inst Met Res, Sch Mat Sci & Engn,Shenyang Natl Lab Mat Sci, Shenyang 110016, Peoples R China 2.Ji Hua Lab, Foshan 528200, Peoples R China 3.Lanzhou Univ Technol, State Key Lab Adv Proc & Recycling Nonferrous Met, Lanzhou 730050, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yan, Xuexi,Jiang, Yixiao,Yang, Bing,et al. Tunable band gap of diamond twin boundaries by strain engineering[J]. CARBON,2022,200:483-490. |
| APA | Yan, Xuexi.,Jiang, Yixiao.,Yang, Bing.,Ma, Shangyi.,Yao, Tingting.,...&Ye, Hengqiang.(2022).Tunable band gap of diamond twin boundaries by strain engineering.CARBON,200,483-490. |
| MLA | Yan, Xuexi,et al."Tunable band gap of diamond twin boundaries by strain engineering".CARBON 200(2022):483-490. |
入库方式： OAI收割
来源：金属研究所
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