Charge separation in nanoscale photovoltaic materials: recent insights from first-principles electronic structure theory
Abstract
In this feature article we focus on the key problem of charge separation in nano-scale photovoltaic materials; in particular recent theoretical/computational work based on first principles electronic structure approaches is presented and discussed. We review applications of state-of-the-art electronic structure calculations to nano-scale materials that enable charge separation between an excited electron and hole in so-called excitonic photovoltaic