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In the present study, a novel cost-effective and efficient configuration of dye-sensitized solar cell (DSSC) with zinc oxide–multi-walled carbon nanotube (ZnO-MWCNT) composite has been constructed. The ZnO nanoparticles are synthesized by using microwave irradiation–assisted route and subsequently grinded with acid-treated MWCNTs at different concentrations. The ZnO/MWCNT nanocomposites along with N719 dye are used as photoanodes while Pt is used as counter electrode to construct DSSC devices. XRD results confirm polycrystalline ZnO nanoparticles, while SEM and TEM analyses reveal the homogeneous formation of the ZnO/MWCNT nanocomposites with 10–20-nm ZnO nanoparticles. EDS results confirm the Zn, O and C presence, while FTIR confirms the ZnO/MWCNT interactions. UV–visible spectral analyses reveal a reduction in the band gap energy with the increase of MWCNT concentrations, whereas PL result implies inhibition of electron–hole pair recombination process. Photovoltaic investigations indicate that the ZnO/MWCNT (0.5) photoanode delivers a high photoconversion efficiency (PCE) of 8.85% which is 3.85 times better than that of bare ZnO (2.32%). The electrochemical impedance study also reveals that the composite electrode shows high catalytic activity and high electron lifetime. The high photoconversion efficiency in terms of pore size, incident photon-to-current conversion efficiency and optical absorption quality has been discussed. [ABSTRACT FROM AUTHOR]

Fullerene-free organic chromophores have drawn considerable attention as successful photonic devices for organic solar cells. So, a series of novel non-fullerene-based donor molecules (HBTD2–HBTD9) were fabricated via structural modification of the terminal acceptor groups from HBTR1. In order to achieve the photovoltaic, photophysical, and electronic behavior of fore-said compounds, density functional theory/time-dependent density functional theory (DFT/TD-DFT) based analyses were accomplished at B3LYP functional along with 6-311G(d,p) basis set. The optical and electrical characteristics of the derivatives were compared with HBTR1 architecture. All designed molecules exhibited a lower E HOMO - E LUMO band gap (2.183–4.106 eV) with a red shift in absorbance compared to the reference compound (4.179 eV). All derivatives (HBTD2–HBTD9), except HBTD3 , showed a greater exciton dissociation rate due to low binding energy (E b = −0.337 to 1.400 eV) when compared with HBTR1 (E b = 1.401 eV). Interestingly, HBTD9 manifested to be the prime candidate for non-fullerene organic solar cells (NF–OSCs) owing to the lowest energy band gap, large mobility of charges, and least value of binding energy while holding an excellent redshift value compared to all the designed chromophores. This study revealed that these chromophores would be potential competitors in manufacturing effective optoelectronic materials. • Designing of acridine based donor materials (HBTD2 - HBTD9) from HBTR1 via efficient acceptors. • Study of photovoltaic properties of aforesaid compounds through DFT. • Investigation of opto-electronic properties at B3LYP/6-311G(d,p) functional of DFT. • Efficacy of designed compounds was explored by investigating open circuit voltage. [ABSTRACT FROM AUTHOR]