Electronic structure of C_(60) semiconductors under controlled doping with B, N, and Co atoms

摘要

We present our recent studies of ab initio density functional theory (DFT) calculations of the electronic structures of several selected n- and p-type doped C_(60) semiconductors. A super-cell approach was used. We performed a series of ab initio density functional computations to systematically study the changes of the electronic structure of C_(60) semiconductors doped with boron, nitrogen and cobalt atoms. We found that boron 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, with shallow impurity energy levels near the top of the valence bands of the host material.