publication . Article . 2016

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

Mohnish Pandey; Kristian Sommer Thygesen; Kristian Sommer Thygesen; Karsten Wedel Jacobsen;
Open Access
  • Published: 01 Jan 2016 Journal: The Journal of Physical Chemistry Letters, volume 7, pages 4,346-4,352 (issn: 1948-7185, Copyright policy)
  • Publisher: American Chemical Society (ACS)
  • Country: Denmark
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 (C<sub>4</sub>H<sub>9</sub>NH<sub>3</sub>)<sub>2</sub>MX<sub>2</sub>Y<sub>2</sub>, 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 ...
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free text keywords: General Materials Science, Photovoltaics, business.industry, business, Halide, Monolayer, Band gap, Materials science, Perovskite (structure), Optoelectronics, Organic inorganic, Photoluminescence, Nanotechnology, Electronic band structure
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