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The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds

The Role of Connectivity on Electronic Properties of Lead Iodide Perovskite-Derived Compounds

Machteld E Kamminga, Gilles A de Wijs, Remco W A Havenith, Graeme R Blake, Thomas T M Palstra

Inorg Chem. 2017 Jul 17;56(14):8408-8414.

PMID: 28677956

Abstract:

We use a layered solution crystal growth method to synthesize high-quality single crystals of two different benzylammonium lead iodide perovskite-like organic/inorganic hybrids. The well-known (C6H5CH2NH3)2PbI4 phase is obtained in the form of bright orange platelets, with a structure comprised of single ⟨100⟩-terminated sheets of corner-sharing PbI6 octahedra separated by bilayers of the organic cations. The presence of water during synthesis leads to formation of a novel minority phase that crystallizes in the form of nearly transparent, light yellow bar-shaped crystals. This phase adopts the monoclinic space group P21/n and incorporates water molecules, with structural formula (C6H5CH2NH3)4Pb5I14·2H2O. The crystal structure consists of ribbons of edge-sharing PbI6 octahedra separated by the organic cations. Density functional theory calculations including spin-orbit coupling show that these edge-sharing PbI6 octahedra cause the band gap to increase with respect to corner-sharing PbI6 octahedra in (C6H5CH2NH3)2PbI4. To gain systematic insight, we model the effect of the connectivity of PbI6 octahedra on the band gap in idealized lead iodide perovskite-derived compounds. We find that increasing the connectivity from corner-, via edge-, to face-sharing causes a significant increase in the band gap. This provides a new mechanism to tailor the optical properties in organic/inorganic hybrid compounds.

Chemicals Related in the Paper:

Catalog Number	Product Name	Structure	CAS Number	Price
LS72745	Benzylammonium iodide			Price

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