Configuration stability and electronic properties of diamane with boron and nitrogen dopants

doi:10.1103/PhysRevB.105.174106

	Configuration stability and electronic properties of diamane with boron and nitrogen dopants
	Niu, Caoping 1,2; Zhang, Jie 1; Zhang, Hanxing 1,2; Zhao, Jing 1,2; Xia, Wenming 1,2; Zeng, Zhi 1,2; Wang, Xianlong 1,2
刊名	PHYSICAL REVIEW B
	2022-05-17
卷号	105
ISSN号	2469-9950
DOI	10.1103/PhysRevB.105.174106
通讯作者	Zhang, Jie(jzhang@theory.issp.ac.cn)
英文摘要	The structural stability and electronic properties of N-doped and B-N-codoped cubic and hexagonal diamane (single-layer diamond) were investigated based on first-principles methods. The N atom tends to stay in the substitutional site rather than the interstitial site, and the most stable configuration is the structure where the N atom is located at the external substitutional site without H saturation. The B and N atoms codoped in diamane tend to gather to form a covalent bond, where N is saturated by H, since the stability of a lone pair of electrons in N is reduced by the B dopant. Moreover, B and N dopants can adjust the bandgap (0???3.52 eV) and reduce the formation energy (FE) of diamane to promote its synthesis. The formation energies of N-doped diamane are not sensitive to N distributions, and diamane containing a vertical B-N bond has the lowest FE due to the attraction between the N-dopant-induced electron and the B-dopant-induced hole.
资助项目	National Natural Science Foundation of China[U2030114] ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology ; Science Challenge Project[TZ2016001]
WOS关键词	TOTAL-ENERGY CALCULATIONS ; DIAMOND FILMS ; GRAPHENE ; CARBON ; TEMPERATURE ; TRANSFORMATION
WOS研究方向	Materials Science ; Physics
语种	英语
出版者	AMER PHYSICAL SOC
WOS记录号	WOS:000804937800001
资助机构	National Natural Science Foundation of China ; Major/Innovative Program of Development Foundation of Hefei Center for Physical Science and Technology ; Science Challenge Project
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/131019]
专题	中国科学院合肥物质科学研究院
通讯作者	Zhang, Jie
作者单位	1.Chinese Acad Sci, Hefei Inst Phys Sci HFIPS, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Univ Sci & Technol China, Hefei 230026, Peoples R China
推荐引用方式 GB/T 7714	Niu, Caoping,Zhang, Jie,Zhang, Hanxing,et al. Configuration stability and electronic properties of diamane with boron and nitrogen dopants[J]. PHYSICAL REVIEW B,2022,105.
APA	Niu, Caoping.,Zhang, Jie.,Zhang, Hanxing.,Zhao, Jing.,Xia, Wenming.,...&Wang, Xianlong.(2022).Configuration stability and electronic properties of diamane with boron and nitrogen dopants.PHYSICAL REVIEW B,105.
MLA	Niu, Caoping,et al."Configuration stability and electronic properties of diamane with boron and nitrogen dopants".PHYSICAL REVIEW B 105(2022).