Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV18)
Publication date: 21st February 2018
The local crystal structures of many perovskite-structured materials deviate from the average space-group symmetry. We demonstrate, from lattice-dynamics calculations based on quantum chemical force constants, that all of the cesium−lead and cesium−tin halide perovskites exhibit vibrational instabilities associated with octahedral titling in their high-temperature cubic phase. Anharmonic double-well potentials are found for zone-boundary phonon modes in all compounds with barriers ranging from 108 to 512 meV. The well depth is correlated with the tolerance factor and the chemistry of the composition, but is not proportional to the imaginary harmonic phonon frequency. Based on a hopping model, the hopping frequency can be estimated and compared to the resolution of common diffraction method. The cubic structure of these compounds measured in XRD gives an average crystal structure. We provide quantitative insights into the thermodynamic driving forces and distinguish between dynamic and static disorder based on the potential-energy landscape. A positive band gap deformation (spectral blue shift) accompanies the structural distortion, with implications for understanding the performance of these materials in applications areas including solar cells and light-emitting diodes.
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International Conference on Hybrid and Organic Photovoltaics
International Conference on Hybrid and Organic Photovoltaics (HOPV) is celebrated yearly in May. The main topics are the development, function and modeling of materials and devices for hybrid and organic solar cells. The field is now dominated by perovskite solar cells but also other hybrid technologies, as organic solar cells, quantum dot solar cells, and dye-sensitized solar cells and their integration into devices for photoelectrochemical solar fuel production.
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