Electronic transport in organic photovoltaic materials subjected to dark and light irradiation conditions: A first principles study

Abstract

Organic solar cell nanomaterials are molecular systems that have been recently incorporated in devices with remarkable properties and high efficiencies. A systematic theoretical study based on density functional theory and non-equilibrium Green’s functions was performed to elucidate the electron transport behavior on solar cell materials. The I−V profiles based on the transmission obtained from the electronic density revealed an appropriate performance in simulated conditions of sunlight irradiation, while in dark conditions such systems may behave as a diode. The current methodology may represent a tool to select and design high performance materials for the new generation of solar cell devices.