期刊
PHYSICS LETTERS A
卷 373, 期 3, 页码 371-375出版社
ELSEVIER
DOI: 10.1016/j.physleta.2008.11.060
关键词
Nanowires; Stability; Electronic properties; Density functional theory
资金
- Natural science Foundation of China (NSFC) [10772084, 10874052]
- Natural science Foundation of Jiangsu Province (NSFJS) [BK2007189]
- Program for New Century Excellent Talents in University of China (NCET) [04-0510]
- Foundation for the Author of National Excellent Doctoral Dissertation of China (FANEDD) [200421]
- Program for Changjiang Scholars and Innovative Research Team in University (PCSIRT)
The stability and electronic properties of the pristine wurtzite (WZ) and zinc-blende (ZB) structural ZnS nanowires are investigated and compared by using first-principles approaches. It shows that the WZ-ZnS nanowire is more stable energetically than the ZB-ZnS nanowire. The two kinds of ZnS nanowires have different electronic properties due to both the quantum confinement effect and the surface effect. The band gaps of pristine WZ nanowires become larger than that of the corresponding bulk ZnS, while those of ZB nanowires are smaller. The electronic properties of the hydrogen-passivated WZ-ZnS and ZB-ZnS nanowires are further calculated. The underlying physical reason for their energetic and electronic structures is elucidated. (C) 2008 Elsevier B.V. All rights reserved.
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