Inorganic Chemistry · 2005 · 554 citations · 17 references
Natural SciencesMaterials SciencePhysicsInorganic ChemistrySemiconductor MaterialsSolid-state ChemistryAb Initio MethodsCrystal ChemistryElectronic Band StructureElectronic Structure Of SolidsMolecular Orbital TheoryPerovskite MaterialsAngular DistortionBand GapBand Gap TuningBand Structure CalculationHalide PerovskitesOrganic-inorganic Hybrid MaterialsOrganic-inorganic Hybrid PerovskitesPerovskite Semiconductors
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.
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Conducting tin halides with a layered organic-based perovskite structure
David B. Mitzi, C. Feild, William T. A. Harrison et al. · Nature · 1994 · 1.1K citations
Conducting Layered Organic-inorganic Halides Containing 〈110〉-Oriented Perovskite Sheets
David B. Mitzi, S. Wang, C. Feild et al. · Science · 1995 · 795 citations