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	Electronic properties of nonstoichiometric pbse quantum dots from first principles
	Gai, Yanqin1,2; Peng, Haowei1; Li, Jingbo1
刊名	Journal of physical chemistry c
	2009-12-31
卷号	113期号:52页码:21506-21511
ISSN号	1932-7447
DOI	10.1021/jp905868f
通讯作者	Li, jingbo(jbli@semi.ac.cn)
英文摘要	The electronic properties of pbse quantum dots containing a nonstoichiometric pb:se ratio are investigated by a initio density functional theory. we take five nearly spherical pbse nanocrystals with effective diameters ranging from 11.22 to 31.86 angstrom into account and compare their electronic properties before and after passivations. we find that despite the strong ionic character of the pb-se bond, their dangling bonds at the surface of nonstoichiometric pbse nanocrystals introduce in-gap states, which are quite different from those of the stoichiometric pbse nanocrystals. the same phenomenon is also observed for bare pbse (011) and (111) surfaces. compared with that of the self-passivated (001) surface, there is large surface relaxation and rumpling at the unsaturated (011) and (111) surfaces. we expect this might also be the origin of surface states in nonstoichiometric pbse nanocrystals. we observed the almost recovery of structures and at the same time the elimination of in-gap states by passivating the dangling bonds with pseudo-hydrogen atoms. meanwhile, the size dependencies of the qds' gaps are obtained, which are in accordance with experimental measurement and other theoretical calculations.
WOS关键词	MULTIPLE EXCITON GENERATION ; INITIO MOLECULAR-DYNAMICS ; AUGMENTED-WAVE METHOD ; 1ST-PRINCIPLES CALCULATIONS ; COLLOIDAL PBSE ; SURFACE ; PSEUDOPOTENTIALS ; NANOCRYSTALS ; RELAXATION ; INTERBAND
WOS研究方向	Chemistry ; Science & Technology - Other Topics ; Materials Science
WOS类目	Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
语种	英语
出版者	AMER CHEMICAL SOC
WOS记录号	WOS:000272936400007
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2427553
专题	半导体研究所
通讯作者	Li, Jingbo
作者单位	1.Chinese Acad Sci, Inst Semicond, State Key Lab Superlattices & Microstruct, Beijing 100083, Peoples R China 2.China Univ Min & Technol, Dept Phys, Sch Sci, Xuzhou 221008, Peoples R China
推荐引用方式 GB/T 7714	Gai, Yanqin,Peng, Haowei,Li, Jingbo. Electronic properties of nonstoichiometric pbse quantum dots from first principles[J]. Journal of physical chemistry c,2009,113(52):21506-21511.
APA	Gai, Yanqin,Peng, Haowei,&Li, Jingbo.(2009).Electronic properties of nonstoichiometric pbse quantum dots from first principles.Journal of physical chemistry c,113(52),21506-21511.
MLA	Gai, Yanqin,et al."Electronic properties of nonstoichiometric pbse quantum dots from first principles".Journal of physical chemistry c 113.52(2009):21506-21511.

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