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First principles study of the electronic properties of twinned SiC nanowires

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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.

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Acknowledgments

Z. Wang was financially supported by the National Natural Science Foundation of China (10704014) and the Young Scientists Foundation of Sichuan (09ZQ026-029) and UESTC (JX0731). J. Li gratefully acknowledges financial support from the “One-Hundred Talents Plan” of the Chinese Academy of Sciences and National Science Fund for Distinguished Young Scholar (Grants No.60925016).

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Authors and Affiliations

  1. Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu, 610054, People’s Republic of China

    Zhiguo Wang, Shengjie Wang & Chunlai Zhang

  2. State Key Laboratory for Superlattices and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, Beijing, 100083, People’s Republic of China

    Zhiguo Wang & Jingbo Li

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  1. Zhiguo Wang
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  2. Shengjie Wang
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  3. Chunlai Zhang
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  4. Jingbo Li
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Correspondence to Zhiguo Wang.

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Wang, Z., Wang, S., Zhang, C. et al. First principles study of the electronic properties of twinned SiC nanowires. J Nanopart Res 13, 185–191 (2011). https://doi.org/10.1007/s11051-010-0017-0

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