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First principles study of the electronic properties of twinned SiC nanowires

Wang, Zhiguo and Wang, Shengjie and Zhang, Chunlai and Li, Jingbo (2011) First principles study of the electronic properties of twinned SiC nanowires. Journal of Nanoparticle Research, 13 (1). pp. 185-191.

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Official URL: http://www.springerlink.com/content/j32222n42582rp...

Abstract

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.

Item Type:Article
Subjects:Physical Science > Nanophysics
Physical Science > Nano objects
Material Science > Nanochemistry
Material Science > Nanostructured materials
Divisions:Faculty of Engineering, Science and Mathematics > School of Physics
Faculty of Engineering, Science and Mathematics > School of Chemistry
ID Code:10569
Deposited By:JNCASR
Deposited On:28 Feb 2011 06:34
Last Modified:28 Feb 2011 06:34

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