Comparative Characterization of Relaxed Organic–Inorganic Hybrid Perovskite Structures Using Molecular Dynamic Simulation and X-ray Diffraction Data

T. Yu. Zelenyak, Kh. R. Rakhmonov,Kh. T. Kholmurodov,P. P. Gladyshev,A. R. Tameev

High Energy Chemistry（2018）

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摘要

Materials based on organic–inorganic hybrid perovskites MAPbX 3 (X = I, Cl, or Br) having unique adsorption characteristics have been considered. Theoretical investigation data obtained by molecular modeling and results of X-ray diffraction measurements of the hybrid organic–inorganic perovskite structures based on methylammonium lead trichloride in different temperature ranges have been analyzed.Z

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关键词

hybrid organic–inorganic perovskites, photovoltaic devices, molecular modeling (MD), radial pair distribution function, X-ray diffraction analysis

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