Atomistic mechanism of charge separation upon photoexcitation at the dye–semiconductor interface for photovoltaic applications
Abstract
Charge separation in excited states upon visible light absorption is a central process in photovoltaic solar cell applications. Employing state-of-the-art first principles calculations based on time-dependent density functional theory (TDDFT), we simulate electron–hole dynamics in real time and illustrate the microscopic mechanism of charge separation at the interface between organic