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

• Published in: Journal of photochemistry and photobiology. A, Chemistry. Chemistry., 2022-12, Vol.433, p.114182, Article 114182
• Main Authors: Delesma, Cornelio, Amador-Bedolla, Carlos, Robles, Miguel, Muñiz, Jesús
• Format: Article
• Language: English
• Subjects: DFT; Electron transport; Organic photovoltaics; Renewable energy
• ISSN: 1010-6030; 1873-2666
• DOI: 10.1016/j.jphotochem.2022.114182

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. [Display omitted] •Organic photovoltaic molecules were screened by their photoisomerization properties.•DFT revealed the transmission behavior at ground/excited states in screened systems.•Ground and excited states may represent dark/illumination conditions, respectively.•Electron transport in OPV systems could be finely simulated with a ballistic model.•The theoretical model may aid to identify OPV systems with improved performance.