Optical properties of the organic-inorganic hybrid perovskite CH3NH3PbI3: Theory and experiment

D. O. Demchenko, N. Izyumskaya, M. Feneberg, V. Avrutin, Ü. Özgür, R. Goldhahn, and H. Morkoç
Phys. Rev. B 94, 075206 – Published 17 August 2016
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Abstract

We perform a theoretical and experimental study of the optical properties of a CH3NH3PbI3 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 CH3NH3PbI3 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 CH3NH3PbI3 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 CH3NH3PbI3 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.

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  • Received 17 May 2016
  • Revised 22 July 2016

DOI:https://doi.org/10.1103/PhysRevB.94.075206

©2016 American Physical Society

Physics Subject Headings (PhySH)

  1. Research Areas
  1. Physical Systems
Condensed Matter, Materials & Applied Physics

Authors & Affiliations

D. O. Demchenko1, N. Izyumskaya2, M. Feneberg3, V. Avrutin2, Ü. Özgür2, R. Goldhahn3, and H. Morkoç2

  • 1Department of Physics, Virginia Commonwealth University, Richmond, Virginia 23284, USA
  • 2Department of Electrical and Computer Engineering, Virginia Commonwealth University, Richmond, Virginia 23284, USA
  • 3Institut für Experimentelle Physik, Abteilung Materialphysik, Otto-von-Guericke Universität Magdeburg, Universitätsplatz 2, 39106 Magdeburg, Germany

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Issue

Vol. 94, Iss. 7 — 15 August 2016

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