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Rashba–Dresselhaus Effect in Inorganic/Organic Lead Iodide Perovskite Interfaces

  • Chang Woo Myung
    Chang Woo Myung
    Center for Superfunctional Materials, Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919, Korea
  • Saqib Javaid
    Saqib Javaid
    Center for Superfunctional Materials, Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919, Korea
    More by Saqib Javaid
  • Kwang S. Kim*
    Kwang S. Kim
    Center for Superfunctional Materials, Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919, Korea
    *E-mail: [email protected] (K.S.K.).
    More by Kwang S. Kim
  • , and 
  • Geunsik Lee*
    Geunsik Lee
    Department of Chemistry, School of Natural Science, Ulsan National Institute of Science and Technology (UNIST), Ulsan 44919, Korea
    *E-mail: [email protected] (G.L.).
    More by Geunsik Lee
Cite this: ACS Energy Lett. 2018, 3, 6, 1294–1300
Publication Date (Web):May 7, 2018
https://doi.org/10.1021/acsenergylett.8b00638
Copyright © 2018 American Chemical Society

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    Abstract

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    Despite the imperative importance in solar cell efficiency, the intriguing phenomena at the interface between perovskite solar cell and adjacent carrier transfer layers are hardly uncovered. Here we show that PbI2/AI-terminated lead iodide perovskite (APbI3; A = Cs+/ methylammonium (MA)) interfaced with the charge transport medium of graphene or TiO2 exhibits a sizable/robust Rashba–Dresselhaus (RD) effect using density functional theory and ab initio molecular dynamics (AIMD) simulations above the cubic-phase temperature. At the PbI2-terminated graphene/CsPbI3(001) interface, ferroelectric distortion toward graphene facilitates an inversion breaking field. At the MAI-terminated TiO2/MAPbI3(001) interface, the enrooted alignment of MA+ toward TiO2 by short-strong hydrogen bonding and concomitant PbI3 distortion preserve the RD interactions even above 330 K. The robust RD effect at the interface even at high temperatures, unlike in bulk, changes the direct-type band to indirect-type to suppress recombination of the electron and hole, thereby letting these accumulated carriers overcome the potential barrier between perovskite and charge transfer materials, which promotes the solar cell efficiency.

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    The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acsenergylett.8b00638.

    • Spin–orbital texture of the graphene/CsPbI3 system, dipole transition amplitudes of graphene/CsPbI3 and TiO2/MAPbI3, relaxed structures of pristine PbI2- and CsI-terminated CsPbI3 slabs, band structure of the CsPbI3 slab without graphene, and relaxed structure of pristine PbI2- and MAI-terminated MAPbI3 slabs (PDF)

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