Electronic properties of nonstoichiometric pbse quantum dots from first principles
文献类型：期刊论文
| 作者 | Gai, Yanqin1,2; Peng, Haowei1; Li, Jingbo1 |
| 刊名 | Journal of physical chemistry c
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000272936400007 |
| 出版者 | AMER CHEMICAL SOC |
| URI标识 | http://www.irgrid.ac.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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来源：半导体研究所
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