Intrinsic defects of GaSe

doi:10.1088/1361-648X/ab7fdb

HFCAS OpenIR

	Intrinsic defects of GaSe
	Deak, Peter 1; Han Miaomiao 2; Lorke, Michael 1; Tabriz, Meisam Farzalipour 1,3; Frauenheim, Thomas 1,4,5
	2020-07-01
发表期刊	JOURNAL OF PHYSICS-CONDENSED MATTER
ISSN	0953-8984
通讯作者	Deak, Peter(deak@bccms.uni-bremen.de)
摘要	GaSe is a layered semiconductor with an optical band gap tunable by the number of layers in a thin film. This is promising for application in micro/optoelectronics and photovoltaics. However, for that, knowledge about the intrinsic defects are needed, since they may influence device behavior. Here we present a comprehensive study of intrinsic point defects in both bulk and monolayer (ML) GaSe, using an optimized hybrid functional which reproduces the band gap and is Koopmans' compliant. Formation energies and charge transition levels are calculated, the latter in good agreement with available experimental data. We find that the only intrinsic donor is the interlayer gallium interstitial, which is absent in the case of the ML. The vacancies are acceptors, the selenium interstitial is electrically inactive, and small intrinsic defect complexes have formation energies too high to play a role in the electronic properties of samples grown under quasi-equilibrium conditions. Bulk GaSe is well compensated by the intrinsic defects, and is an ideal substrate. The ML is intrinsically p-type, and p-type doping cannot be compensated either. The opening of the band gap changes the defect physics considerably with respect to the bulk.
关键词	GaSe 2D-materials intrinsic defects hybrid functional
DOI	10.1088/1361-648X/ab7fdb
关键词[WOS]	OPTICAL-PROPERTIES ; SPECTROSCOPY ; SN
收录类别	SCI
语种	英语
资助项目	DFG[FR2833/63-1] ; National Natural Science Foundation of China[61804154] ; Supercomputer Center of Northern Germany (HLRN)[hbc00027]
项目资助者	DFG ; National Natural Science Foundation of China ; Supercomputer Center of Northern Germany (HLRN)
WOS研究方向	Physics
WOS类目	Physics, Condensed Matter
WOS记录号	WOS:000528586500001
出版者	IOP PUBLISHING LTD
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.hfcas.ac.cn:8080/handle/334002/103352
专题	中国科学院合肥物质科学研究院
通讯作者	Deak, Peter
作者单位	1.Univ Bremen, Bremen Ctr Computat Mat Sci, PoB 330440, D-28334 Bremen, Germany 2.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 3.Max Planck Comp & Data Facil, Giessenbachstr 2, D-85748 Garching, Germany 4.Computat Sci Res Ctr CSRC Beijing, 10 East Xibeiwang Rd, Beijing 100193, Peoples R China 5.Computat Sci & Res CSAR Inst Shenzhen, 10 East Xibeiwang Rd, Beijing 100193, Peoples R China
推荐引用方式 GB/T 7714	Deak, Peter,Han Miaomiao,Lorke, Michael,et al. Intrinsic defects of GaSe[J]. JOURNAL OF PHYSICS-CONDENSED MATTER,2020,32.
APA	Deak, Peter,Han Miaomiao,Lorke, Michael,Tabriz, Meisam Farzalipour,&Frauenheim, Thomas.(2020).Intrinsic defects of GaSe.JOURNAL OF PHYSICS-CONDENSED MATTER,32.
MLA	Deak, Peter,et al."Intrinsic defects of GaSe".JOURNAL OF PHYSICS-CONDENSED MATTER 32(2020).