Small Photocarrier Effective Masses Featuring Ambipolar Transport in Methylammonium Lead Iodide Perovskite: A Density Functional Analysis

J Phys Chem Lett. 2013 Dec 19;4(24):4213-6. doi: 10.1021/jz4023865. Epub 2013 Nov 27.


Methylammonium lead iodide perovskite (CH3NH3PbI3) plays an important role in light absorption and carrier transport in efficient organic-inorganic perovskite solar cells. In this Letter, we report the first theoretical estimation of effective masses of photocarriers in CH3NH3PbI3. Effective masses of photogenerated electrons and holes were estimated to be me* = 0.23m0 and mh* = 0.29m0, respectively, including spin-orbit coupling effects. This result is consistent with the long-range ambipolar transport property and with the larger diffusion constant for electrons compared with that for holes in the perovskite, which enable efficient photovoltaic conversion.

Keywords: density functional theory; effective masses of the carriers; lead halide perovskites; spin−orbit coupling.