Nonadiabatic charge dynamics in novel solar cell materials: Nonadiabatic charge dynamics in novel solar cell materials

摘要: The review describes recent research into the nonequilibrium phenomena in nanoscale materials, with focus on charge separation and recombination, that form basis for photovoltaic photocatalytic devices. Nonadiabatic molecular dynamics combined ab initio real-time time-dependent density functional theory enable us to model time-resolved laser experiments at atomistic level, emphasizing realistic aspects of such as defects, dopants, boundaries, chemical bonding, etc. A variety systems have been considered, including bulk semiconductors sensitized by semiconducting/metallic nanoparticles graphene, nanocrystal/molecule junctions, polymer interfaces carbon nanotubes nanoclusters, van der Waals heterojunctions, black phosphorus, hybrid organic–inorganic perovskites. detailed knowledge obtained from explicit time-domain modeling generates comprehensive understanding electron-vibrational complex multi-component systems, provides critical insights quantum mechanical transport energy charge, leads valuable guidelines improvement solar-to-electric power conversion applications efficient performance WIREs Comput Mol Sci 2017, 7:e1305. doi: 10.1002/wcms.1305 For further resources related this article, please visit website.