Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 9, Issue 12, Pages 3416-3424Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.8b01309
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Funding
- Interuniversity Attraction Pole program of the Belgian Federal Science Policy Office [PAI 6/27]
- FNRS-F.R.S
- Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) [2.5020.11]
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Layered two-dimensional organo-metal halide perovskites are currently in the limelight, largely because their versatile chemical composition offers the promise of tunable photophysical properties. We report here on (time-dependent) density functional theory [(TD)DFT] calculations of alkyl-ammonium lead iodide perovskites, where significant changes in the electronic structure and optical properties are predicted when using long versus short alkyl chain spacers. The mismatch between the structural organization in the inorganic and organic layers is epitomized for dodecyl chains that adopt a supramolecular packing similar to that of polyethylene, at the cost of distorting the inorganic frame and, in turn, opening the electronic band gap. These results rationalize recent experimental data and demonstrate that the optoelectronic properties of layered halide perovskite semiconductors can be modified through the use of electronically inert organic saturated chains.
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