Materials exhibiting higher mobilities than conventional organic semiconducting materials such as fullerenes and condensed thiophenes are in highly demand for applications such as printed electronics. In order to explore new class of compounds that might show improved mobility, theoretical calculations of electron and hole mobilities of all possible isomers of bora- and aza-fullerenes of C58B2 and C58N2 in the amorphous state were performed. The calculations were performed by combining molecular dynamics simulations with quantum chemical calculations. The amorphous phase of candidate molecules was obtained by applying molecular dynamics calculations using the program Desmond , and transfer integrals were calculated for pairs of molecules in the obtained amorphous state using the DFT (density functional theory) program Jaguar . Marcus theory in combination with the percolation treatment as derived by Evans et al.  was then applied to obtain estimated carrier mobilities of molecules. The calculated results showed that for several isomers of C58B2 and C58N2, electron and hole mobilites were predicted to be improved with a factor of 2 - 3 as compared to those for C60. Further discussions will be made to clarify factors that control the isomer dependence of mobilities.
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