Tuning the optoelectronic properties of benzodithiophene based donor materials and their photovoltaic applications

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

“…Effective electron transport, along with greater spectral absorption at a longer wavelength may be accomplished, as a consequence of a smaller energy difference between the two states in which the excitation is to occur. 40 This energy difference could be attributed to the energy needed for excitation, i.e. , excitation energy, a significant optical feature.…”

“…Effective electron transport, along with greater spectral absorption at a longer wavelength may be accomplished, as a consequence of a smaller energy difference between the two states in which the excitation is to occur. 40 This energy difference could be attributed to the energy needed for excitation, i.e., excitation energy, a signicant optical feature. 41 According to the results tabulated in Tables 2 and 3 for the rst excitation energy values, i.e., between the FMOs, all of the newly developed molecules had lower excitation energies than reference, suggesting that the electron transport process between their molecular orbitals (HOMO and LUMO) might be more accelerated than reference.…”

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

“…Transition density matrix (TDM) analysis is another effective method for investigating electronic excitation processes in real time (including the creation and dispersion of excitons, recombination, and separation of charges). 35 As a result of excitation measurements, the TDM may be used to investigate and understand the quantum geometry. The interaction between acceptor and donor moieties in the excited state is shown by TDM plots.…”

Novel A-π-D-π-A type non-fullerene acceptors of dithienyl diketopyrropopyrrole derivatives to enhance organic photovoltaic applications: a DFT study

“…50 When E x is small, it becomes easier for an electron to be excited, and for charge to move smoothly. 51 The ability of the proposed molecules to efficiently transport electrons is revealed by a decrease in the E x values of TM1-TM7 in both examined phases in contrast to TMR as presented in Tables 3 and 4. The smallest value for TM2 of rst excitation energy, narrower band gap (1.78 eV), and greatest absorption maximum of 799 nm in gas phase and 878 nm in solvent indicated that the molecule has a higher charge transport ability.…”