The instability of S vacancies in Cu2ZnSnS4

doi:10.1039/c5ra24585k

HFCAS OpenIR > 中科院固体物理研究所

	The instability of S vacancies in Cu2ZnSnS4
	Zhang, Xiaoli1 ; Han, Miaomiao 1; Zeng, Zhi 1,2; Lin, Hai Qing 3
	2016
发表期刊	RSC ADVANCES
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.
文章类型	Article
WOS标题词	Science & Technology ; Physical Sciences
DOI	10.1039/c5ra24585k
关键词[WOS]	AUGMENTED-WAVE METHOD ; OPTICAL-PROPERTIES ; SOLAR-CELLS ; THIN-FILMS
收录类别	SCI
语种	英语
项目资助者	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))
WOS研究方向	Chemistry
WOS类目	Chemistry, Multidisciplinary
WOS记录号	WOS:000370422000018
引用统计	被引频次：15[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/334002/22299
专题	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.

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