期刊
PHYSICS LETTERS A
卷 374, 期 8, 页码 1054-1058出版社
ELSEVIER
DOI: 10.1016/j.physleta.2009.12.031
关键词
First-principles calculations; ZnO nanofilms; Electronic properties; Quantum effects
资金
- National Nature Science Foundation of China [10702056, 10774124]
- Program for New Century Excellent Talents in Fujian Province University, China (NCETFJ)
- Xiamen University of China
- Natural Science Foundation of Fujian Province, China [2009JO1015]
Using first-principles density-functional calculations, we have studied the structural and electronic properties Of Ultrathin ZnO {0001} nanofilms. The structural parameters, the charge densities, band structures and density of states have been investigated. The results show that there are remarkable charge transfers from Zn to O atoms in the ZOO nanofilms. All the ZOO nanofilms exhibit direct wide band gaps compared with bulk counterpart, and the gap decreases with increased thickness of the nanofilms. The decreased band gap is associated with the weaker ionic bonding within layers and the less localization of electrons in thicker films. A staircase-like density of states occurs at the bottom of conduction band, indicating the two-dimensional quantum effects in ZnO nanofilms. (C) 2009 Elsevier B.V. All rights reserved.
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