The role of atomistic simulations in the research on hybrid photovoltaics
Alessandro MATTONI
(Istituto Officina dei Materiali (CNR - IOM), Unità di Cagliari, Cittadella Universitaria, Monserrato (CA), I-09042, Italy )
Materials for third generation solar cells are synthesized by low-cost methods and are typically characterized by complex microstructures with a high degree of structural and chemical disorder.
This is the case of important classes of materials including nanocrystalline films with a hybrid crystalline-amorphous structure, as well as of polymer-solar cells or dye-sensitized solar cells combining both organic and inorganic components. The hybrid nature of such systems makes difficult the control of their properties and it represents a challenge for the development of a reliable predictive modeling able to support the research on these materials.
In this talk I will overview the role of atomistic simulations in the research on hybrid nanomaterials for photovoltaics. In particular, it will be described a multi-scale strategy that combines model potential molecular dynamics and ab initio methods to study complex materials such as amorphous-crystalline silicon films1; polymer-metaloxide interfaces2; and the recently developed hybrid perovskites solar cells3.
References
(1) Fugallo, G.; Mattoni, A. Phys. Rev. B 2014, 89, 045301.
(2) Mattioli, G. et al., Adv. Energy Mater. 2014, DOI: 10.1002/aenm.201301694
(3) A. Mattoni et al., J. Phys. Chem. C 2015, DOI: 10.1021/acs.jpcc.5b04283
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