Tuning the Band Gap in Hybrid Tin Iodide Perovskite Semiconductors Using Structural Templating

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25 May 2005

journal article
research article
Published by American Chemical Society (ACS) in Inorganic Chemistry

Vol. 44 (13) , 4699-4705
https://doi.org/10.1021/ic050244q

Abstract

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 SnI₄²^- 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.

Keywords

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