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 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. [ABSTRACT FROM AUTHOR]