Revealing the Chemistry between Band Gap and Binding Energy for Lead-/Tin-Based Trihalide Perovskite Solar Cell Semiconductors

ChemSusChem. 2018 Jan 23;11(2):449-463. doi: 10.1002/cssc.201701653. Epub 2018 Jan 5.

Abstract

A relationship between reported experimental band gaps (solid) and DFT-calculated binding energies (gas) is established, for the first time, for each of the four ten-membered lead (or tin) trihalide perovskite solar cell semiconductor series examined in this study, including CH3 NH3 PbY3 , CsPbY3 , CH3 NH3 SnY3 and CsSnY3 (Y=I(3-x) Brx=1-3 , I(3-x) Clx=1-3 , Br(3-x) Cl x=1-3 , and IBrCl). The relationship unequivocally provides a new dimension for the fundamental understanding of the optoelectronic features of solid-state solar cell thin films by using the 0 K gas-phase energetics of the corresponding molecular building blocks.

Keywords: DFT calculations; band gap and binding energy; halide perovskite semiconductors; hydrogen bonding; structure-activity property relationships.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Calcium Compounds / chemistry*
  • Density Functional Theory
  • Halogens / chemistry*
  • Lead / chemistry*
  • Optical Phenomena
  • Oxides / chemistry*
  • Semiconductors*
  • Solar Energy*
  • Structure-Activity Relationship
  • Tin / chemistry*
  • Titanium / chemistry*

Substances

  • Calcium Compounds
  • Halogens
  • Oxides
  • perovskite
  • Lead
  • Tin
  • Titanium