Proceedings of 6th International Conference on Hybrid and Organic Photovoltaics (HOPV14)
Publication date: 1st March 2014
Organometal halide perovskites have found recently a number of very interesting applications in the field of sensitized photovoltaics, being able to act either as light harvester, or electron or hole conductors. We present a DFT modeling (with hybrid functionals, polarized basis sets and periodic boundary conditions) of different alkylamonium lead iodide perovskites: the periodic structure, density of states and Fermi levels, IR, UV and NMR spectra are carefully simulated and compared to the exeprimental data when they are available. Time-dependent DFT and Coupled-Perturbed SCF (used to simulate UV and NMR spectra) were performed on large finite clusters extracted from the optimized periodic structures.
We consider first methylamonium lead iodide, which is known to exist in three crystalline arrangements (two of which interconvert at about 55° C, a temperature likely reached during solar cell activity): each structure has been optimized and characterized, witht a fair agreement between the simulated and measured X-ray diffraction pattens. The band gaps of all the structures were estimated from the theoretical band structures and from the UV spectra, showing that at different temperatures the perovskite performance as light harvester can change significantly.
Then other alkylamonium lead iodide were simulated, with increasingly long alkyl chains, to study the transition from 3D lattices (with methyl- and ethyl-amonium) to 2D layered structures: also in this case the band structure, band gap and IR, UV and NMR spectra were computed to support the characterization work on newly developed materials.
Calculated density of states (green: occupied, red: virtual states) of methylamonium lead perovskite. Above: room temperature; below: high temperature.
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