Journal
PHYSICS LETTERS A
Volume 374, Issue 28, Pages 2846-2849Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.physleta.2010.04.069
Keywords
ZnO nanotube; Structural transition; Band gap; Mechanical strain; First-principles calculations
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Funding
- National Nature Science Foundation of China [10702056, 10774124]
- Xiamen University of China
- Natural Science Foundation of Fujian Province, China [2009J01015]
- Xiamen University
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First-principles calculations have been employed to investigate the structural transformation and direct to indirect band gap transition of ZnO nanotubes under uniaxial strain. The results show that armchair and zigzag nanotubes can be transformed to each other via unusual fourfold-coordinated structures under the applied strain. Both the armchair and zigzag nanotubes exhibit direct band gap while the unusual fourfold-coordinated ones display indirect band gap. The origin of such a direct-to-indirect band gap transition is explained based on the analyses of atomic orbital contributions. (C) 2010 Elsevier B.V. All rights reserved.
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