Electronic Structure and Photophysical Properties of Some Promising Organic Molecules for Organic Solar Cells

Abstract

Abstract Three 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 performence parameters such us the opto-electronics properties, non-linear optics (NLO), electronic properties were calculated using density functional theory (DFT) and time-dependent density functional theory (TDDFT) aimed at evincing molecular structure–property relations. The all studied molecules would be promising materials for photovoltaic applications, but molecule (c) could be excellent candidate for high efficiency organic solar cells with a small energy gap, a lowest ΔGreg, highest Voc and LHE values. On the other hand the calculated results show that wing units of molecules affect to the electronics and photovoltaic properties more than core units. According to all these results, it is seen that the wing units of the molecules affect both the opto-electronic properties and NLO properties more than the wing units. These theoretical calculations is expected to obtain new strategies to synthesize efficient materials for opto-electronics applications especially organic solar cell devices.