Ranulfo Allen, John Baglin, et al.
J. Photopolym. Sci. Tech.
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 Snl42- 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. © 2005 American Chemical Society.
Ranulfo Allen, John Baglin, et al.
J. Photopolym. Sci. Tech.
J. Tersoff
Applied Surface Science
Arvind Kumar, Jeffrey J. Welser, et al.
MRS Spring 2000
David B. Mitzi
Journal of Materials Chemistry