Diseño de electrodonadores basados en diciclopentapirrol que permiten una alta fotoconversión en celdas solares orgánicas

Diseño de electrodonadores basados en diciclopentapirrol que permiten una alta fotoconversión en celdas solares orgánicas Design of electrodonators based on diciclopentapyrrole that enable a high photoconversion in organic solar cells

In this study, we have theoretically designed a series of D-π-A type electrodonators that contain a linker π fragment to obtain dicyclopentapyrrole derivatives (D-DCP-A), which could be used in organic solar cells (OSCs) of volume heterojunction (BHJ). These derivatives were designed and characterized using DFT and TDDFT calculations. The anchor acceptor fragment was 2-methylenemalononitrile for all electrodonators, while the chromophore fragment switched between pyrrole, thiophene and selenophene. The estimation of the energy of the HOMO-LUMO orbitals was discussed. The properties that affect the photoelectric conversion efficiency (PCE) such as geometric structure, exciton driving force energy, optical band gap, short circuit photocurrent density, open circuit photovoltage, and Simulated absorption spectra were investigated. Theoretical TDDFT calculations using the CAM-B3LYP Coulomb Attenuation Method was able to predict the properties of the excited state. The D-DCP-A derivatives mixed with [6,6] -phenyl-C71-butyric acid (PC71BM) show a PCE greater than 15%, with the Dc-DCP-A derivative being the one with the best projection. With a PCE of 15.84%, therefore, these complexes are proposed as photoactive material in the construction of BHJ solar cells.