Journal of Nanoparticle Research

, Volume 13, Issue 1, pp 185–191 | Cite as

First principles study of the electronic properties of twinned SiC nanowires

  • Zhiguo Wang
  • Shengjie Wang
  • Chunlai Zhang
  • Jingbo Li
Research Paper

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.

Keywords

Twinned SiC nanowires Electronic properties Ab initio Modeling and simulation 

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Copyright information

© Springer Science+Business Media B.V. 2010

Authors and Affiliations

  • Zhiguo Wang
    • 1
    • 2
  • Shengjie Wang
    • 1
  • Chunlai Zhang
    • 1
  • Jingbo Li
    • 2
  1. 1.Department of Applied PhysicsUniversity of Electronic Science and Technology of ChinaChengduPeople’s Republic of China
  2. 2.State Key Laboratory for Superlattices and Microstructures, Institute of SemiconductorsChinese Academy of SciencesBeijingPeople’s Republic of China

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