Boron dipyrromethene (BODIPY) is a highly promising candidate for use in dye-sensitized solar cell (DSSC), because of its attractive absorption characteristics such as strong extinction coefficients in the visible and near-IR ranges (70000–80000 M$^{−1}$ cm$^{−1}$), large quantum yields, longer excited-state lifetime and also high solubility in many organic solvents.Moreover, the absorption peaks can be shifted towards longer wavelengths when functionalized at suitable positions of the BODIPY core. Herein, on the basis of density functional theory (DFT) and time-dependent DFT, we provide theopto-electronic properties of BODIPY core-functionalized dyes to see their applicability in organic DSSC. Our systematic analyses reveal that the 2,6 substituted dyes show better photovoltaic properties compared to the 3,5 substituted ones. On the basis of empirical relationship, we have also calculated the photo-induced electron injection times of some dye-TiO$_2$ composites, which seem to be in the ultrafast time scale, thus rendering them a promising candidate for DSSC applications. Our theoretical studies provide that judiciously designed BODIPY core-derived dyes show certain unique spectroscopic andelectronic features that make them highly advantageous in DSSC applications as compared to other organic dyes.

Conjugated acenes are very promising for their applicability in different optoelectronic devices. In particular, pentacene (PCn) shows some distinct behaviours, namely high optical absorption and remarkably high carrier mobility which makes it as a landmark semiconductor for use in field-effect transistors or hole transporting materials in organic photovoltaics. During the last few decades, a large number of theoretical and experimental researches has been performed showing the practical applicability of different acenes and heteroatom-doped acenes (heteroacenes). Few reviews are also made in this regard. However, correlating the molecular properties arising from their intrinsic electronic structures with their charge transfer (CT) and transport characteristics is really scattered. Furthermore, very recent understandings on the nanojunctionsmade of acenes along with suitable electrodes need to be reviewed for further development of their performances in electronic devices. At the same time, the photovoltaic applicability of acenes and heteroacenes has recently been shown as an interplay of the dynamics of CT states as well as the intrinsic charge separation within the molecules or composites. The present review aims to point out those recent observations so as to draw more attention for further development in the area of aceneand heteroacene-based optoelectronic devices. We concentrate more on the structure–property relationships which could guide the device performance. As the subject area is so vast, we put emphasis on the very recent studies on PCn and some lower S,N-heteroacenes.