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Issue 13, 2018
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A first-principles prediction on the “healing effect” of graphene preventing carrier trapping near the surface of metal halide perovskites

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Abstract

We herein report that surface modification of metal halide perovskites using graphene would be beneficial to improving the energy conversion efficiencies of perovskite solar cells. The present first-principles calculations on MAPbI3 with a single vacancy created by removing either I, Pb or MA show that the I and Pb vacancies near the surface result in the formation of Pb–Pb and I–I dimers, respectively. They are predicted to yield mid-gap levels, and would degrade the energy conversion efficiency of perovskite solar cells through carrier trapping. The present calculations suggest that when the surface of MAPbI3 is covered with a graphene sheet, the formation of the carrier trapping dimers would be suppressed. The origin of the “healing effect” of graphene on the lattice defect is ascribed to electronic interactions on the surface, which prevent charge localization at the lattice defects beneath the surface.

Graphical abstract: A first-principles prediction on the “healing effect” of graphene preventing carrier trapping near the surface of metal halide perovskites

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Publication details

The article was received on 09 Nov 2017, accepted on 22 Feb 2018 and first published on 22 Feb 2018


Article type: Edge Article
DOI: 10.1039/C7SC04837H
Citation: Chem. Sci., 2018,9, 3341-3353
  • Open access: Creative Commons BY-NC license
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    A first-principles prediction on the “healing effect” of graphene preventing carrier trapping near the surface of metal halide perovskites

    W.-W. Wang, J.-S. Dang, R. Jono, H. Segawa and M. Sugimoto, Chem. Sci., 2018, 9, 3341
    DOI: 10.1039/C7SC04837H

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