Tunable band gap of diamond twin boundaries by strain engineering

doi:10.1016/j.carbon.2022.08.065

IMR OpenIR

	Tunable band gap of diamond twin boundaries by strain engineering
	Yan, Xuexi 1,2; Jiang, Yixiao 1,2; Yang, Bing 1; Ma, Shangyi 1; Yao, Tingting 1,2; Tao, Ang 1,2; Chen, Chunlin 1,2; Ma, Xiuliang 1,3; Ye, Hengqiang 2
通讯作者	Chen, Chunlin(clchen@imr.ac.cn)
	2022-11-05
发表期刊	CARBON
ISSN	0008-6223
卷号	200 页码:483-490
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.
关键词	Band gap Twin boundary Diamond Transmission electron microscopy First -principles calculations Strain engineering
资助者	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
DOI	10.1016/j.carbon.2022.08.065
收录类别	SCI
语种	英语
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
WOS类目	Chemistry, Physical ; Materials Science, Multidisciplinary
WOS记录号	WOS:000860659200003
出版者	PERGAMON-ELSEVIER SCIENCE LTD
引用统计	被引频次：10[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/175841
专题	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.