Research Paper

Journal of Nanoparticle Research

, Volume 13, Issue 1, pp 185-191

First principles study of the electronic properties of twinned SiC nanowires

  • Zhiguo WangAffiliated withDepartment of Applied Physics, University of Electronic Science and Technology of ChinaState Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences Email author 
  • , Shengjie WangAffiliated withDepartment of Applied Physics, University of Electronic Science and Technology of China
  • , Chunlai ZhangAffiliated withDepartment of Applied Physics, University of Electronic Science and Technology of China
  • , Jingbo LiAffiliated withState Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences

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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