Theoretical design of new organic compounds based on diketopyrrolopyrrole and phenyl for organic bulk heterojunction solar cell applications: DFT and TD-DFT study

Abstract In this work, a theoretical study of π-conjugated materials based on diphenyl-diketopyrrolo-pyrrole is presented with the aim of proposing new organic materials for BHJ solar cells. Moreover, four compounds M1, M2, M3 and M4 have been reported. The geometric and electronic properties for these studied compounds are calculated after optimization in their fundamental states with DFT / B3LYP / 6 − 311G (d, p). Using this method, several parameters such as frontier molecular orbital, the HOMO and LUMO energies levels, the bandgap, chemical reactivity indices, the Voc and molecular electrostatic potential (MEP) have been discussed. The optical properties such as the transition energy, the wavelengths (λmax), the excitation vertical energy and the corresponding oscillator strengths have been carried out at the ground-state geometries using the TD − DFT method at CAM–B3LYP/6–311G (d, p). This investigation has been used to carry out the next synthesis to compounds more effective as active materials in optoelectronic.