Theoretical insight into the carrier mobility anisotropy of organic-inorganic perovskite CH3NH3PbI3.

High mobility, which is highly relevant to crystal structures, is one of the predominant superiorities of organic–inorganic halide perovskites. However, the anisotropy of carrier mobility for this photoelectric material on different crystal planes is still unclear. Based on Marcus theory and Density Functional Theory, we investigated the anisotropy of carrier mobility by calculating the intramolecular vibration (namely, internal recombination energy λ ) and intermolecular electronic coupling integral V along a representative crystal plane. Results show that the electrons and holes exhibit consistency in the transport orientations that are parallel to the (010), (101), and (110) crystal planes. However, inconsistency was observed in those parallel to the (111) and (001) crystal planes (with an angle of approximately 60°) between the electron and hole transport directions This condition is unfavorable to the balancing of the transport and collection of photoinduced carriers. Our work reveals the theoretical significance of control-oriented growth of perovskites. [ABSTRACT FROM AUTHOR]