Journal
JOURNAL OF NANOPARTICLE RESEARCH
Volume 13, Issue 1, Pages 185-191Publisher
SPRINGER
DOI: 10.1007/s11051-010-0017-0
Keywords
Twinned SiC nanowires; Electronic properties; Ab initio; Modeling and simulation
Categories
Funding
- National Natural Science Foundation of China [10704014]
- Young Scientists Foundation of Sichuan [09ZQ026-029]
- UESTC [JX0731]
- Chinese Academy of Sciences
- National Science Fund for Distinguished Young Scholar [60925016]
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The electronic properties of saturated and unsaturated twinned SiC nanowires grown along [111] direction and surrounded by {111} facets are investigated using first-principles calculations with density functional theory and generalized gradient approximation. All the nanowires considered, including saturated and unsaturated ones, exhibit semiconducting characteristics. The saturated nanowires have a direct band gap and the band gap decreases with increasing diameters of the nanowires. The hexagonal (2H) stacking inside the cubic (3C) stacking has no effect on electronic properties of the SiC nanowires. The highest occupied molecular orbitals and the lowest unoccupied molecular orbitals are distributed along the nanowire axis uniformly, which indicates that the twinned SiC nanowires are good candidates in realizing nano-optoelectronic devices.
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