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      Band Gap Tuning and Defect Tolerance of Atomically Thin Two-Dimensional Organic-Inorganic Halide Perovskites.

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          Abstract

          Organic-inorganic halide perovskites have proven highly successful for photovoltaics but suffer from low stability, which deteriorates their performance over time. Recent experiments have demonstrated that low dimensional phases of the hybrid perovskites may exhibit improved stability. Here we report first-principles calculations for isolated monolayers of the organometallic halide perovskites (C4H9NH3)2MX2Y2, where M = Pb, Ge, Sn and X,Y = Cl, Br, I. The band gaps computed using the GLLB-SC functional are found to be in excellent agreement with experimental photoluminescence data for the already synthesized perovskites. Finally, we study the effect of different defects on the band structure. We find that the most common defects only introduce shallow or no states in the band gap, indicating that these atomically thin 2D perovskites are likely to be defect tolerant.

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          Author and article information

          Journal
          J Phys Chem Lett
          The journal of physical chemistry letters
          American Chemical Society (ACS)
          1948-7185
          1948-7185
          Nov 03 2016
          : 7
          : 21
          Affiliations
          [1 ] Center for Atomic-scale Materials Design (CAMD), Department of Physics, Technical University of Denmark , DK - 2800 Kongens Lyngby, Denmark.
          [2 ] Center for Nanostructured Graphene (CNG), Department of Physics, Technical University of Denmark , DK - 2800 Kongens Lyngby, Denmark.
          Article
          10.1021/acs.jpclett.6b01998
          27758095
          d6efe285-5911-4a29-a245-a927a334ae5f
          History

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