Theoretical framework for achieving high in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics.

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 for enhanced performance, seven new molecules derived from a pre-existing A-D-A type A3T-5 molecule are proposed.

Quantum modeling of dimethoxyl-indaceno dithiophene based acceptors for the development of semiconducting acceptors with outstanding photovoltaic potential.

In the current DFT study, seven dimethoxyl-indaceno dithiophene based semiconducting acceptor molecules (ID1-ID7) are designed computationally by modifying the parent molecule (IDR). Here, based on a DFT exploration at a carefully selected level of theory, we have compiled a list of the optoelectronic properties of ID1-ID7 and IDR. In light of these results, all newly designed molecules, except ID5 have shown a bathochromic shift in their highest absorbance ( ).

Designing dibenzosilole core based, A-π-A-π-D-π-A-π-A type donor molecules for promising photovoltaic parameters in organic photovoltaic cells.

In this research work, four new molecules from the π-A-π-D-π-A-π type reference molecule "DBS-2PP", were designed for their potential application in organic solar cells by adding peripheral A acceptors to the reference. Under density functional theory, a comprehensive theoretical investigation was conducted to examine the structural geometries, along with the optical and photovoltaic parameters; comprising frontier molecular orbitals, density of states, light-harvesting effectiveness, excitation, binding, and reorganizational energies, molar absorption coefficient, dipole moment, as well as transition density matrix of all the molecules under study. In addition, some photo-voltaic characteristics (open circuit photo-voltage and fill factor) were also studied for these molecules.

Engineering of W-shaped benzodithiophenedione-based small molecular acceptors with improved optoelectronic properties for high efficiency organic solar cells.

In the current study, with the objective to improve the overall performance of organic solar cells, seven new W-shaped small molecular acceptors - were developed theoretically by the end-group alteration of the reference (WR) molecule. The MPW1PW91 functional with the basis set 6-31G(d,p) was used to explore the optoelectronic properties of the WR and W1-W7 molecules and the time-dependent self-consistent filed (TD-SCF) simulation was used to investigate the solvent-state calculations. The several explored photovoltaic attributes were the absorption spectra, excitation energies, bandgap between the FMOs, oscillator strength, full width at half maximum, light-harvesting efficiency, transition density matrices, open-circuit voltage, fill factor, density of states, binding energy, interaction coefficient, Overall, the results revealed a bathochromic shift in the absorption maxima ( ), a reduced HOMO-LUMO gap ( ), and smaller excitation energy ( ) of the altered molecules as compared to the WR molecule.

Impact of various heterocyclic π-linkers and their substitution position on the opto-electronic attributes of the A-π-D-π-A type IECIO-4F molecule: a comparative analysis.

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.