Designing the optoelectronic properties of BODIPY and their photovoltaic applications for high performance of organic solar cells by using computational approach

A series of four novel pi-conjugated chromophores named BDP1-BDP4 have been designed in quest to enhance the PCE of organic photovoltaic cells. These chromophores were developed by using 4,4-difluroboradiaza-sindacene (BODIPY) as a core, Triphenylamine (TPA) as donor and different end-capped acceptors i.e., 2-ethylidene malononitrile (BDP1), methyl-2-cyanobut-2-enoate (BDP2), 4-ethylidene-2-methyl-5-thiooxoisothiazolidin-3-one (BDP3), 2-(2-ethylidene-5,6-difluoro-3-oxo-2,3-dihydroinden-1-ylidene) malononitrile (BDP4). DFT and TD-DFT approach using B3LYP functional was employed to assess the photophysical, as well as optoelectronic properties of designed chromophores BDP1-BDP4. FMOs and Transition Density Matrix evaluations were executed to get insights about charge distribution, chemical reactivity, and stability of all molecules under investigation. Exciton binding energy and reorganization energy values have been computed to investigate exciton dissociation and charge carrier mobilities, respectively. All the newly developed molecules exhibit reduced band gap, red shift absorption bands, low exciton binding energy, small reorganization energy values and moderate Voc value in comparison to reference molecule which demonstrate that these newly developed molecules can be utilized as favorable photovoltaic materials. BDP4 considered to be promising acceptor molecule with highest lambda max (883 nm), narrow band gap (1.22eV) and lowest lambda e value (0.01136). This theoretical and computational study revealed that the designed chromophores could be employed as efficient acceptors, in order to upsurge the quantum efficiency of organic photovoltaic devices.

Automated summary

A series of novel pi-conjugated chromophores have been designed to enhance the PCE of organic photovoltaic cells. Computational analysis shows that these chromophores have reduced band gap, red shift absorption bands, low exciton binding energy and moderate Voc value, making them favorable photovoltaic materials.