Impact of side-chain engineering on the A-π-D-π-A type SM-BF1 donor molecule for bulk heterojunction and their photovoltaic performance: A DFT approach

Designing dibenzosilole core based, A2–π–A1–π–D–π–A1–π–A2type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

“…But in the dichloromethane solvent, the trend is as; D1 > D2 = D3 = D4 > R. Although in the solvent medium the designed chromophores have comparatively higher binding energies than reference, these values illustrate the enhanced capability and aptitude of the derived molecules with the polar solvent studied. 33 Though the calculation of binding energy through theoretical evaluation is rather difficult, but the estimated guess is presented in this research work with the help of eqn (4) . The values of the binding energies of all the molecules in both the gas medium and DCM solvent were calculated from eqn (4) and are demonstrated in Table 5 .…”

“…32) to investigate the electronic densities at various energy levels and also to authenticate the FMOs' ndings. 33 At the excited state, the excitation energies, absorption maxima, dipole moment, oscillator strength, transition density matrix, binding energies, etc. were investigated to attain the optoelectronic attributes of the molecules aer absorption of light.…”

“…32 ) to investigate the electronic densities at various energy levels and also to authenticate the FMOs' findings. 33 …”

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

“…It also makes the bond stronger and increases its stability. 56 All these factors play a vital part in enhancing the optoelectronic performance of OSCs. Molecular planarity is a measure of the degree to which the atoms in a molecule are arranged in a plane.…”

Alteration of the central core of a DF-PCIC chromophore to boost the photovoltaic applications of non-fullerene acceptor based organic solar cells

“…The slight deviation within the dihedral angle of M1–M4 molecules from that of R might be helpful to the molecules in retaining the charge density within their respective fragments after effective intramolecular charge transfer. 54 Individually, the higher dihedral angles of M1–M3 could be because of the vertical expanse of the attached large donor (D') cores, while the lowered one of M5 despite its bulky core, could be as a result of its horizontal expansion, which leads to a greater distance between the terminals of the molecule. The larger dihedral angle of M4 in spite of its smaller donor core (somewhat similar to R ) could be due to the lowered space between the bulky alkyl chains of CPDT donors, which might have caused the rotation of the molecule about the single bond.…”