The instability of S vacancies in Cu2ZnSnS4

doi:10.1039/c5ra24585k

CORC > 合肥物质科学研究院 > 中国科学院合肥物质科学研究院 > 中科院固体物理研究所

	The instability of S vacancies in Cu2ZnSnS4
	Zhang, Xiaoli 1; Han, Miaomiao 1; Zeng, Zhi 1,2; Lin, Hai Qing 3
刊名	RSC ADVANCES
	2016
卷号	6 期号:19 页码:15424-15429
DOI	10.1039/c5ra24585k
文献子类	Article
英文摘要	The electronic structures of the possible charge states of vacancies in the earth-abundant solar cell absorber material Cu2ZnSnS4 (CZTS) are investigated using screened-exchange hybrid density functional theory. We find that all the charge states of anionic S vacancies (VS) are not stable because VS rehybridizes with the nearest neighbor Sn atom, reducing the valence of the Sn atom. Therefore, there is no charge transition level for VS. Instead, all the charge states of cation vacancies are stable. The copper and zinc vacancies show delocalized features which create shallow charge transition levels, while the tin vacancy shows localized feature which creates deep charge transition levels within the band gap and acts as a recombination center in CZTS.
WOS关键词	AUGMENTED-WAVE METHOD ; OPTICAL-PROPERTIES ; SOLAR-CELLS ; THIN-FILMS
WOS研究方向	Chemistry
语种	英语
WOS记录号	WOS:000370422000018
资助机构	special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; NSFC(11204310 ; NSFC(11204310 ; NSFC(11204310 ; NSFC(11204310 ; U1230202(NSAF)) ; U1230202(NSAF)) ; U1230202(NSAF)) ; U1230202(NSAF)) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; special Funds for Major State Basic Research Project of China (973)(2012CB933702) ; NSFC(11204310 ; NSFC(11204310 ; NSFC(11204310 ; NSFC(11204310 ; U1230202(NSAF)) ; U1230202(NSAF)) ; U1230202(NSAF)) ; U1230202(NSAF))
内容类型	期刊论文
源URL	[http://ir.hfcas.ac.cn:8080/handle/334002/22299]
专题	合肥物质科学研究院_中科院固体物理研究所
作者单位	1.Chinese Acad Sci, Key Lab Mat Phys, Inst Solid State Phys, Beijing, Peoples R China 2.Univ Sci & Technol China, Dept Phys, Hefei 230031, Peoples R China 3.Beijing Computat Sci Res Ctr, Beijing 100084, Peoples R China
推荐引用方式 GB/T 7714	Zhang, Xiaoli,Han, Miaomiao,Zeng, Zhi,et al. The instability of S vacancies in Cu2ZnSnS4[J]. RSC ADVANCES,2016,6(19):15424-15429.
APA	Zhang, Xiaoli,Han, Miaomiao,Zeng, Zhi,&Lin, Hai Qing.(2016).The instability of S vacancies in Cu2ZnSnS4.RSC ADVANCES,6(19),15424-15429.
MLA	Zhang, Xiaoli,et al."The instability of S vacancies in Cu2ZnSnS4".RSC ADVANCES 6.19(2016):15424-15429.