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Doped C60 Study from First Principles Simulation

Journal of Superconductivity and Novel Magnetism volume 23, pages 877–880 (2010)Cite this article

Abstract

We have performed first principles density functional theory method simulations on electronic structures of B, N, Co, P, and Bi doped C60 solids. Our electronic structure simulations show that boron, phosphorous, and cobalt doped face-centered cubic (FCC) C60 solids have the electronic structures of n-type semiconductors. Nitrogen doped FCC C60 solid has an electronic structure similar to those of a p-type semiconductor. P doped C60 is a potential good candidate in thermoelectric application. For Bi doped C60, a transformation from n-type to p-type semiconductor and gradually to metal, which corresponding to the Bi:C60 dopant ratio at 1:60, 2:60, and 3:60, respectively, can be seen from our electronic density of states (DOS) analysis. There are volume contraction and charge transfer increasing in the 2:60 of Bi doped C60 results compared with those of 1:60 Bi doped C60 case. The charge transfer at a tetrahedral site is as three times larger as that of octahedral site. For the concentration of Bi doped C60 higher than 3:60, the system is expected to be a superconductor.

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Authors and Affiliations

  1. Computer Science Department, Southern University and A&M College, Baton Rouge, LA, 70813, USA

    Shizhong Yang, Shuju Bai & Ebrahim Khosravi

  2. LONI Institute, Louisiana State University, Baton Rouge, LA, 70803, USA

    Shizhong Yang

  3. Mechanical Engineering Department, Louisiana State University, Baton Rouge, LA, 70803, USA

    Shengmin Guo

  4. Physics Department, Southern University and A&M College, Baton Rouge, LA, 70813, USA

    Guang-Lin Zhao & Diola Bagayoko

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  1. Shizhong Yang
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  2. Shengmin Guo
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  3. Shuju Bai
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  4. Ebrahim Khosravi
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  5. Guang-Lin Zhao
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  6. Diola Bagayoko
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Correspondence to Shizhong Yang.

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Yang, S., Guo, S., Bai, S. et al. Doped C60 Study from First Principles Simulation. J Supercond Nov Magn 23, 877–880 (2010). https://doi.org/10.1007/s10948-010-0649-4

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  • DOI: https://doi.org/10.1007/s10948-010-0649-4

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