Doped C 60 study from first principles simulation

Document Type

Article

Publication Date

8-1-2010

Abstract

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. © 2010 Springer Science+Business Media, LLC.

Publication Source (Journal or Book title)

Journal of Superconductivity and Novel Magnetism

First Page

877

Last Page

880

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