Proceedings of International Conference on Hybrid and Organic Photovoltaics (HOPV16)
Publication date: 28th March 2016
Organohalide lead-perovskites have revolutionized the hybrid/organic photovoltaics landscape. Despite the fast efficiency increase, some of the materials properties related to their extraordinary photovoltaic performance remain largely not understood. Further advances in the perovskite solar cells (PSCs) field may be boosted by computational design and screening of new materials, with researchers examining material characteristics that can improve device performance and/or stability. Suitable modeling strategies may allow researchers to observe the otherwise inaccessible but crucial hetero-interfaces that control the operation of PSCs, allowing researchers the opportunity to develop new and more efficient materials and to further optimize the solar cells photophysics.
We illustrate the results of ab initio molecular dynamics simulations coupled to first principles electronic structure calculations on the interplay of nuclear dynamics and electronic properties in the prototypical MAPbI3 and related perovskites. The role of the organic cation dynamics and of ion/defect migration is analyzed in relation to photoinduced structural transformations and solar cell operation. We also show how the fluctuations of the organic cations may locally (in space and time) impart the otherwise centrosymmetric perovskite lattice with spin-orbit coupling dependent properties which are typical of ferroelectric crystals characterized by lack of inversion symmetry. A possible polaronic mechanism, triggered by a photoinduced structural deformation, is finally presented which may be responsible for the reduced electron/hole recombination observed in organohalide perovskites.
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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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