Tunable band gap of diamond twin boundaries by strain engineering

doi:10.1016/j.carbon.2022.08.065

	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, Xiuliang1,3 ; Ye, Hengqiang 2
	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, nanocrystalline 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 microscopy 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. © 2022 Elsevier Ltd
关键词	Bond length Calculations Compressive stress Diamond films Electronic structure High resolution transmission electron microscopy Microwaves Nanocrystals Plasma CVD Plasma enhanced chemical vapor deposition Tensile strain Axial tensile strain Diamond thin film First principle calculations Nanocrystalline diamond films Polycrystalline diamond films Strain engineering Synthesised Tunable Band-gap Twin boundaries Wide band gap semiconductor materials
DOI	10.1016/j.carbon.2022.08.065
收录类别	EI ; SCIE
语种	英语
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	Elsevier Ltd
EI入藏号	20223712708732
EI主题词	Energy gap
EI分类号	711 Electromagnetic Waves ; 741.3 Optical Devices and Systems ; 761 Nanotechnology ; 801.4 Physical Chemistry ; 802.2 Chemical Reactions ; 813.1 Coating Techniques ; 921 Mathematics ; 931.1 Mechanics ; 931.3 Atomic and Molecular Physics ; 932.3 Plasma Physics ; 933.1 Crystalline Solids
来源库	WOS
引用统计	被引频次：1[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	https://ir.lut.edu.cn/handle/2XXMBERH/160239
专题	材料科学与工程学院_特聘教授组
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.