Electronic structure and photophysical properties of some promising organic molecules for organic solar cells.

contextThree novel organic semiconductors (Fig. 1), which are molecule (a) and molecule (c) have the same wing unit molecules (b) and (c) have the same core unit were reported. Thus, the influence of wing units on solar cell device performance parameters such us the opto-electronics properties, non-linear optics (NLO), electronic properties, and natural bond orbitals (NBO) were calculated in order to evincing molecular structure-property relations. The all studied molecules would be promising materials for photovoltaic applications, but molecule (c) could be an excellent candidate for high efficiency organic solar cells with a small energy gap, a lowest ΔG

methodDensity functional (DFT) and time-dependent density functional (TDDFT) theory simulations for the solar cell device performance parameters, non-linear optics, and natural bond analysis were performed using the Gaussian 09w software. The ground state properties of molecules have been studied with hybrid functional of Beckethree-Lee-Yang-Parr (B3LYP), and excited state properties have been calculated CAMB3LYP and our DFT calculations were performed using 6-31++G(d,p) basis set on fully optimized geometries.