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- W2514528061 abstract "We perform a theoretical and experimental study of the optical properties of a $mathrm{C}{mathrm{H}}_{3}mathrm{N}{mathrm{H}}_{3}mathrm{Pb}{mathrm{I}}_{3}$ perovskite prepared by a vapor-assisted solution process, motivated in part by very high photovoltaic cell efficiencies. Several widespread theoretical approaches are used in an attempt to determine the most appropriate approach which would reproduce the experimental electronic structure and optical properties of the $mathrm{C}{mathrm{H}}_{3}mathrm{N}{mathrm{H}}_{3}mathrm{Pb}{mathrm{I}}_{3}$ perovskite. We compare a semilocal approximation to the density functional theory with hybrid functionals and time-dependent hybrid functional calculations, evaluating the effects of exchange tuning and spin-orbit coupling. Using these methods we calculate the electronic structure, optical absorption spectrum, and frequency-dependent dielectric function of the $mathrm{C}{mathrm{H}}_{3}mathrm{N}{mathrm{H}}_{3}mathrm{Pb}{mathrm{I}}_{3}$ perovskite. The results are compared to the experimentally obtained dielectric functions acquired from ellipsometry measurements. We demonstrate that inclusion of spin-orbit coupling in theoretical calculations is critical in describing the electronic and optical properties of the $mathrm{C}{mathrm{H}}_{3}mathrm{N}{mathrm{H}}_{3}mathrm{Pb}{mathrm{I}}_{3}$ perovskite. Good agreement with experimental data is achieved when the optical spectra are computed using time-dependent hybrid density functional theory with spin-orbit coupling." @default.
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- W2514528061 date "2016-08-17" @default.
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- W2514528061 title "Optical properties of the organic-inorganic hybrid perovskite<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML><mml:mrow><mml:mi mathvariant=normal>C</mml:mi><mml:msub><mml:mi mathvariant=normal>H</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mi mathvariant=normal>N</mml:mi><mml:msub><mml:mi mathvariant=normal>H</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:mi>Pb</mml:mi><mml:msub><mml:mi mathvariant=normal>I</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math>: Theory and …" @default.
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- W2514528061 doi "https://doi.org/10.1103/physrevb.94.075206" @default.
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