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CO adsorption on a zigzag SiC nanotube: effects of concentration density and local torsion on transport

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Abstract

The electron transport properties of CO adsorbed SiC nanotubes as a function of concentration density and structural deformation have been characterized for the single-walled (7,0) zigzag model using a combined formalism of density-functional theory and nonequilibrium Green’s function. It is found that CO adsorption can significantly suppress the transmission spectrum of SiC nanotube for a wide range of energies. As the concentration increases, a density-dependent superimposed transport gap exists and widens the initial electronic band gap of SiC nanotube. Under the same applied bias voltage, the current through SiC nanotube decreases with the increasing CO concentrations. The local torsional deformation has no effect on this essential motif. However, the current in the locally twisted system is larger than that of the undeformed one. The transmission suppression and the current differences can be attributed to the response of the localized impurity state induced by CO adsorption to density and deformation. Our results show that SiC nanotube can be a promising gas sensor for CO detection.

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Acknowledgments

This work is supported by program for Excellent Talents in Huaiyin Teachers College (ETHYTC, No. 06QNZC023), Universities Natural Science Research Project of Jiangsu Province (No. JSKC08054), Natural Science Foundation of Jiangsu Province (NSFJS, Nos. BK2010499, BK2011411, and HAG2011006), the National Natural Science Foundation of China (NSFC, Nos. 11174101 and 11374159). Shin-Pon Ju thanks the (1) National Science Council of Taiwan (under Grant Nos. NSC98-2221-E-110-022-MY3, NSC99-2628-E-110-004, NSC99-2811-E-110-016, and NSC99-2911-I-110-512), (2) National Center for High-performance Computing, Taiwan, (3) National Center for Theoretical Sciences, Taiwan.

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Authors and Affiliations

  1. Department of Physics & Jiangsu Key Laboratory for Chemistry of Low-Dimensional Materials, Huaiyin Normal University, Huaian, 223300, Jiangsu, China

    Jian-ming Jia

  2. Department of Physics, Nanjing University of Aeronautics and Astronautics, Nanjing, 210016, China

    Jian-ming Jia & Da-ning Shi

  3. Department of Mechanical and Electro-Mechanical Engineering, Center for Nanoscience and Nanotechnology, National Sun Yat-sen University, Kaohsiung, 80424, Taiwan, ROC

    Shin-pon Ju & Kuan-fu Lin

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  1. Jian-ming Jia
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  2. Shin-pon Ju
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  3. Da-ning Shi
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  4. Kuan-fu Lin
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Correspondence to Jian-ming Jia or Shin-pon Ju.

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Jia, Jm., Ju, Sp., Shi, Dn. et al. CO adsorption on a zigzag SiC nanotube: effects of concentration density and local torsion on transport. J Nanopart Res 15, 1977 (2013). https://doi.org/10.1007/s11051-013-1977-7

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