Electronic Structure and Optical Properties of α-CH3NH3PbBr3 Perovskite Single Crystal

Ji Sang Park, Sukgeun Choi, Yong Yan, Ye Yang, Joseph M. Luther, Su Huai Wei, Philip Parilla, Kai Zhu

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The electronic structure and related optical properties of an emerging thin-film photovoltaic material CH3NH3PbBr3 are studied. A block-shaped α-phase CH3NH3PbBr3 single crystal with the natural <100> surface is synthesized solvothermally. The room-temperature dielectric function ε = ε1 + iε2 spectrum of CH3NH3PbBr3 is determined by spectroscopic ellipsometry from 0.73 to 6.45 eV. Data are modeled with a series of Tauc-Lorentz oscillators, which show the absorption edge with a strong excitonic transition at ∼2.3 eV and several above-bandgap optical structures associated with the electronic interband transitions. The energy band structure and ε data of CH3NH3PbBr3 for the CH3NH3+ molecules oriented in the <111> and <100> directions are obtained from first-principles calculations. The overall shape of ε data shows a qualitatively good agreement with experimental results. Electronic origins of major optical structures are discussed.

Original languageEnglish (US)
Pages (from-to)4304-4308
Number of pages5
JournalJournal of Physical Chemistry Letters
Issue number21
StatePublished - Oct 13 2015
Externally publishedYes

All Science Journal Classification (ASJC) codes

  • General Materials Science
  • Physical and Theoretical Chemistry


  • density functional theory calculations
  • electronic structure
  • optical property
  • perovskite solar cell
  • spectroscopic ellipsometry


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