Carrier mobility is one of the important characteristics of organic semiconductors. Materials with improved charge mobility are currently in a high demand. This study pertains to boron and nitrogen substituted fullerenes, the material with a high potential application in the optoelectronic devices. In our exploration, 50 fullerenes were investigated; 23 isomers of C₅₈B₂ and C₅₈N₂ and 3 selected isomers of C₅₈BN. The distinguished 23 isomers represent all possible combinations of substitution of two carbon atoms with the same element in C₆₀. Three C₅₈BN molecules represent isomers in close proximity and at the antipodal positions of the fullerene. Owing to recent advances in computer hardware, large scale quantum chemical and molecular dynamics simulations became feasible. Charge transport properties calculations were based on the Marcus approximation. Using density functional theory approach and molecular dynamics simulations, the charge hopping rate as defined in Marcus equation can be obtained. It can further be applied to calculate mobility as proposed by Deng and Goddard together with percolation correction. C₅₈B₂ compounds on average have higher charge mobilities than C₅₈N₂ ones. Five C₅₈B₂ and two C₅₈N₂ molecules have better electron mobility than C₆₀. Many more compounds outperform C₆₀ for hole mobility. The highest electron mobility is predicted for one of the C₅₈B₂ isomers, that is two times higher than that for C₆₀. For hole mobility, one of the C₅₈BN isomers exhibited mobility that is almost four times larger than that for C₆₀.

载流子迁移率是有机半导体的重要特征之一。当前对具有改善的电荷迁移率的材料有很高的需求。这项研究涉及硼和氮取代的富勒烯，这种材料在光电器件中具有很高的应用潜力。在我们的探索中，研究了50种富勒烯。C ₅₈ B ₂和C ₅₈ N _2的23种异构体和C ₅₈ BN的3种选择的异构体。杰出的23种异构体代表两个碳原子在C _60中被相同元素取代的所有可能组合。三C ₅₈BN分子代表在富勒烯附近和对映体位置的异构体。由于计算机硬件的最新发展，大规模的量子化学和分子动力学模拟变得可行。电荷传输性质的计算基于马库斯近似值。使用密度泛函理论方法和分子动力学模拟，可以获得Marcus方程中定义的电荷跳跃率。它可以进一步用于计算邓（Deng）和戈达德（Goddard）提出的迁移率以及渗流校正。C ₅₈ B ₂化合物平均比C ₅₈ N ₂具有更高的电荷迁移率。五个C ₅₈ B ₂和两个C ₅₈N ₂分子具有比C ₆₀更好的电子迁移率。在空穴迁移率方面，还有更多的化合物优于C ₆₀。预测到C ₅₈ B ₂异构体之一的最高电子迁移率，比C _60的电子迁移率高两倍。对于空穴迁移率，C ₅₈ BN异构体之一的迁移率几乎是C _60的四倍。