Non-fused ring-based OSCs are an excellent choice, which is attributed to their low cost and flexibility in applications. However, developing efficient and stable non-fused ring-based OSCs is still a big challenge. In this work, with the intent to increase V_oc for enhanced performance, seven new molecules derived from a pre-existing A–D–A type A3T-5 molecule are proposed. Different important optical, electronic and efficiency-related attributes of molecules are studied using the DFT approach. It is discovered that newly devised molecules possess the optimum features required to construct proficient OSCs. They possess a small band gap ranging from 2.22–2.29 eV and planar geometries. Six of seven newly proposed molecules have less excitation energy, a higher absorption coefficient and higher dipole moment than A3T-5 in both gaseous and solvent phases. The A3T-7 molecule exhibited the maximum improvement in optoelectronic properties showing the highest λ_max at 697 nm and the lowest E_x of 1.77 eV. The proposed molecules have lower ionization potential values, reorganization energies of electrons and interaction coefficients than the A3T-5 molecule. The V_oc of six newly developed molecules is higher (V_oc ranging from 1.46–1.72 eV) than that of A3T-5 (V_oc = 1.55 eV). Similarly, almost all the proposed molecules except W6 exhibited improvement in fill factor compared to the A3T-5 reference. This remarkable improvement in efficiency-associated parameters (V_oc and FF) proves that these molecules can be successfully used as an advanced version of terthiophene-based OSCs in the future.

This work reports on H₂ fuel generation from sewage water using Cu/CuO nanoporous (NP) electrodes. This is a novel concept for converting contaminated water into H₂ fuel. The preparation of Cu/CuO NP was achieved using a simple thermal combustion process of Cu metallic foil at 550 °C for 1 h. The Cu/CuO surface consists of island-like structures, with an inter-distance of 100 nm. Each island has a highly porous surface with a pore diameter of about 250 nm. X-ray diffraction (XRD) confirmed the formation of monoclinic Cu/CuO NP material with a crystallite size of 89 nm. The prepared Cu/CuO photoelectrode was applied for H₂ generation from sewage water achieving an incident to photon conversion efficiency (IPCE) of 14.6%. Further, the effects of light intensity and wavelength on the photoelectrode performance were assessed. The current density (J_ph) value increased from 2.17 to 4.7 mA·cm⁻² upon raising the light power density from 50 to 100 mW·cm⁻². Moreover, the enthalpy (ΔH*) and entropy (ΔS*) values of Cu/CuO electrode were determined as 9.519 KJ mol⁻¹ and 180.4 JK⁻¹·mol⁻¹, respectively. The results obtained in the present study are very promising for solving the problem of energy in far regions by converting sewage water to H₂ fuel.

To investigate the consequence of different substitution positions of various π-linkers on the photovoltaic properties of an organic solar cell molecule, we have introduced two series of six three-donor molecules, by the substitution of some effective π-linkers on the A–π–D–π–A type reference molecule IECIO-4F (taken as IOR). In series “a” the thienyl or furyl bridge is directly linked between the donor and acceptor moieties, while in series “b” the phenyl ring of the same bridge is working as the direct point of attachment. The frontier molecular orbitals, density of states, transition density matrix, molecular electrostatic potential surfaces, exciton binding energy, excitation energy, wavelength of maximum absorption, open-circuit voltage, fill factor, and some other photovoltaic attributes of the proposed molecules were analyzed through density functional theory (DFT) and its time-dependent (TD) approach; the TD-DFT method. Though both series of newly derived molecules were a step up from the reference molecule in almost all of the studied characteristics, the “a” series (IO1_a to IO3_a) seemed to be better due to their desirable properties such as the highest maximum absorption wavelength (λ_max), open-circuit voltage, and fill factor, along with the lowest excitation and exciton dissociation energy, etc. of its molecules. Also, the studied morphology, optical characteristics, and electronic attributes of this series of proposed molecules signified the fact that the molecules with thienyl or furyl ring working as the direct link between the acceptor and donor molecules showed enhanced charge transfer abilities, and could provide a maximum quantum yield of the solar energy supplied.