Tuning the band gap in hybrid tin iodide perovskite semiconductors using structural templating.

Journal Article (Journal Article)

Structural distortions within the extensive family of organic/inorganic hybrid tin iodide perovskite semiconductors are correlated with their experimental exciton energies and calculated band gaps. The extent of the in- and out-of-plane angular distortion of the SnI4(2-) perovskite sheets is largely determined by the relative charge density and steric requirements of the organic cations. Variation of the in-plane Sn-I-Sn bond angle was demonstrated to have the greatest impact on the tuning of the band gap, and the equatorial Sn-I bond distances have a significant secondary influence. Extended Hückel tight-binding band calculations are employed to decipher the crystal orbital origins of the structural effects that fine-tune the band structure. The calculations suggest that it may be possible to tune the band gap by as much as 1 eV using the templating influence of the organic cation.

Full Text

Duke Authors

Cited Authors

  • Knutson, JL; Martin, JD; Mitzi, DB

Published Date

  • June 2005

Published In

Volume / Issue

  • 44 / 13

Start / End Page

  • 4699 - 4705

PubMed ID

  • 15962978

Electronic International Standard Serial Number (EISSN)

  • 1520-510X

International Standard Serial Number (ISSN)

  • 0020-1669

Digital Object Identifier (DOI)

  • 10.1021/ic050244q


  • eng