Doped C60 Study from First Principles Simulation

We have performed first principles density functional theory method simulations on electronic structures of B, N, Co, P, and Bi doped C 60 solids. Our electronic structure simulations show that boron, phosphorous, and cobalt doped face-centered cubic (FCC) C 60 solids have the electronic structures...

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Bibliographic Details
Published in:Journal of superconductivity and novel magnetism 2010-08, Vol.23 (6), p.877-880
Main Authors: Yang, Shizhong, Guo, Shengmin, Bai, Shuju, Khosravi, Ebrahim, Zhao, Guang-Lin, Bagayoko, Diola
Format: Article
Language:English
Subjects:
Buckminsterfullerene
Characterization and Evaluation of Materials
Condensed Matter Physics
Condensed matter: electronic structure, electrical, magnetic, and optical properties
Electron density of states and band structure of crystalline solids
Electron states
Exact sciences and technology
Fullerenes
Fullerenes and related materials
intercalation compounds
Magnetic Materials
Magnetism
Original Paper
Physics
Physics and Astronomy
Simulation
Strongly Correlated Systems
Superconductivity
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Summary:We have performed first principles density functional theory method simulations on electronic structures of B, N, Co, P, and Bi doped C 60 solids. Our electronic structure simulations show that boron, phosphorous, and cobalt doped face-centered cubic (FCC) C 60 solids have the electronic structures of n -type semiconductors. Nitrogen doped FCC C 60 solid has an electronic structure similar to those of a p -type semiconductor. P doped C 60 is a potential good candidate in thermoelectric application. For Bi doped C 60 , a transformation from n -type to p -type semiconductor and gradually to metal, which corresponding to the Bi:C 60 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 C 60 results compared with those of 1:60 Bi doped C 60 case. The charge transfer at a tetrahedral site is as three times larger as that of octahedral site. For the concentration of Bi doped C 60 higher than 3:60, the system is expected to be a superconductor.
ISSN:1557-1939
1557-1947
DOI:10.1007/s10948-010-0649-4