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

Research output: Contribution to journalArticlepeer-review

98 Scopus citations

Abstract

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
Volume6
Issue number21
DOIs
StatePublished - Oct 13 2015

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Physical and Theoretical Chemistry

Keywords

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

Fingerprint Dive into the research topics of 'Electronic Structure and Optical Properties of α-CH<sub>3</sub>NH<sub>3</sub>PbBr<sub>3</sub> Perovskite Single Crystal'. Together they form a unique fingerprint.

Cite this