Dynamics of excited states and photogenerated charge carriers plays a critical role in defining the power conversion efficiency in solar cells and photocatalysts. The interplay of electron-hole recombination, interfacial charge transfer, nonradiative energy relaxation, and decoherence determines the suitability of a given types of material for such applications. To obtain the atomic-level insights into structure-property relationships in a number of potential photovoltaic materials, we develop and apply the first principles-based nonadiabatic molecular dynamics (NA-MD) approach. Our calculations resolve complex kinetics of electron/hole transfer and nonadiabatic energy relaxation processes.<br/>In this work, I will briefly introduce the key ideas of the NA-MD methodology and will highlight some of our recent methodological developments in this area that aim to extend the time and size scales needed to understand the excited states dynamics in nanoscale structures. In particular, our fragmentation NA-MD and quasistochastic Hamiltonian dynamics will be described. Last but not least, I will showcase the insights into charge transfer dynamics in organic heterointerfaces we have learned using these approaches.<br/>

Nonadiabatic molecular dynamics in extended systems: Toward nanoscale materials

2019 Fall National Meeting

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