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Title: First principles study on the electronic transport properties of C{sub 60} and B{sub 80} molecular bridges

Abstract

The electronic transport properties of molecular bridges constructed by C{sub 60} and B{sub 80} molecules which have the same symmetry are investigated by first principles calculations combined with a non-equilibrium Green's function technique. It is found that, like C{sub 60}, monomer B{sub 80} is a good conductor arising from the charge transfer from the leads to the molecule, while the dimer (B{sub 80}){sub 2} and (C{sub 60}){sub 2} are both insulators due to the potential barrier formed at the molecule-molecule interface. Our further study shows that, although both the homogeneous dimer (B{sub 80}){sub 2} and (C{sub 60}){sub 2} display poor conductivity, the heterogeneous dimer B{sub 80}C{sub 60} shows a very high conductance as a result from the decreased HOMO-LUMO gap and the excess charge redistribution. Finally, we find that the conductivity of both (B{sub 80}){sub 2} and (C{sub 60}){sub 2} can be significantly improved by electron doping, for example, by doping C in (B{sub 80}){sub 2} and doping N in (C{sub 60}){sub 2}.

Authors:
; ; ;  [1];  [2];  [3];  [1];  [3]
  1. Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 (China)
  2. Department of Physics, South University of Science and Technology of China, Shenzhen 518055 (China)
  3. (China)
Publication Date:
OSTI Identifier:
22314296
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 7; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; DIMERS; ELECTRONS; FULLERENES; GREEN FUNCTION; INTERFACES; MOLECULES; MONOMERS; SYMMETRY

Citation Formats

Zheng, X. H., E-mail: xhzheng@theory.issp.ac.cn, Hao, H., Lan, J., Wang, X. L., Shi, X. Q., Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, Zeng, Z., and Department of Physics, University of Science and Technology of China, Hefei 230026. First principles study on the electronic transport properties of C{sub 60} and B{sub 80} molecular bridges. United States: N. p., 2014. Web. doi:10.1063/1.4893580.
Zheng, X. H., E-mail: xhzheng@theory.issp.ac.cn, Hao, H., Lan, J., Wang, X. L., Shi, X. Q., Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, Zeng, Z., & Department of Physics, University of Science and Technology of China, Hefei 230026. First principles study on the electronic transport properties of C{sub 60} and B{sub 80} molecular bridges. United States. doi:10.1063/1.4893580.
Zheng, X. H., E-mail: xhzheng@theory.issp.ac.cn, Hao, H., Lan, J., Wang, X. L., Shi, X. Q., Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031, Zeng, Z., and Department of Physics, University of Science and Technology of China, Hefei 230026. Thu . "First principles study on the electronic transport properties of C{sub 60} and B{sub 80} molecular bridges". United States. doi:10.1063/1.4893580.
@article{osti_22314296,
title = {First principles study on the electronic transport properties of C{sub 60} and B{sub 80} molecular bridges},
author = {Zheng, X. H., E-mail: xhzheng@theory.issp.ac.cn and Hao, H. and Lan, J. and Wang, X. L. and Shi, X. Q. and Key Laboratory of Materials Physics, Institute of Solid State Physics, Chinese Academy of Sciences, Hefei 230031 and Zeng, Z. and Department of Physics, University of Science and Technology of China, Hefei 230026},
abstractNote = {The electronic transport properties of molecular bridges constructed by C{sub 60} and B{sub 80} molecules which have the same symmetry are investigated by first principles calculations combined with a non-equilibrium Green's function technique. It is found that, like C{sub 60}, monomer B{sub 80} is a good conductor arising from the charge transfer from the leads to the molecule, while the dimer (B{sub 80}){sub 2} and (C{sub 60}){sub 2} are both insulators due to the potential barrier formed at the molecule-molecule interface. Our further study shows that, although both the homogeneous dimer (B{sub 80}){sub 2} and (C{sub 60}){sub 2} display poor conductivity, the heterogeneous dimer B{sub 80}C{sub 60} shows a very high conductance as a result from the decreased HOMO-LUMO gap and the excess charge redistribution. Finally, we find that the conductivity of both (B{sub 80}){sub 2} and (C{sub 60}){sub 2} can be significantly improved by electron doping, for example, by doping C in (B{sub 80}){sub 2} and doping N in (C{sub 60}){sub 2}.},
doi = {10.1063/1.4893580},
journal = {Journal of Applied Physics},
number = 7,
volume = 116,
place = {United States},
year = {Thu Aug 21 00:00:00 EDT 2014},
month = {Thu Aug 21 00:00:00 EDT 2014}
}