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

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          Abstract

          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.

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          Author and article information

          Journal
          J Phys Chem Lett
          The journal of physical chemistry letters
          1948-7185
          1948-7185
          Dec 19 2013
          : 4
          : 24
          Affiliations
          [1 ] †Research Center for Advanced Science and Technology (RCAST), The University of Tokyo, 4-6-1 Komaba, Meguro-ku, 153-8904 Tokyo, Japan.
          [2 ] ‡Department of Chemical System Engineering, School of Engineering, The University of Tokyo, 7-3-1 Hongo, Bunkyo-ku, Tokyo, Japan.
          [3 ] §Japan Science and Technology Agency (JST), Precursory Research for Embryonic Science and Technology (PRESTO), 4-1-8 Honcho, Kawaguchi, Saitama 332-0012, Japan.
          Article
          10.1021/jz4023865
          26296167
          d248bc5f-26b3-464d-9230-83d564201efb
          History

          density functional theory,effective masses of the carriers,lead halide perovskites,spin−orbit coupling

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