Designing indaceno thiophene–based three new molecules containing non-fullerene acceptors as strong electron withdrawing groups with DFT approaches

Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells

“…From the investigated functionals, MPW1PW91/6-31G(d,p) functional results are found to be in good agreement with experimental reported results, which provide a strong clue to perform further calculations using this functional and basis set combination. [38][39][40][41][42]46,47 After geometry optimization of the investigated molecules (R and S1−S6), vibrational analysis at the MPW1PW91/6-31G(d,p) functional was executed, which confirmed the lack of negative eigenvalues and the presence of optimized geometries in potential energy surfaces at the true minimum. The conductor-like polarizable continuum model (CPCM) 48 and chloroform solvent at the TDDFT/MPW1PW91/6-31G(d,p) functional were employed to estimate the UV−vis spectra of S1−S6.…”

“…Two basis sets 6-31G­(d,p) and 6-311G­(d,p) in grouping with six functionals M06-2X, LC-BLYP, ωB97XD, MPW1PW91, CAM-B3LYP, and B3LYP, were exercised without symmetry restrictions in the gas phase for initial geometry optimization of the reference compound ( R ). Time-dependent DFT (TDDFT) calculations at the M06-2X, LC-BLYP, ωB97XD, MPW1PW91, CAM-B3LYP, and B3LYP levels of theory in conjunction with the 6-31G­(d,p) and 6-311G­(d,p) basis sets were performed in the gas and solvent phases for simulating the absorption spectrum (λ max ) of R . − The choice of the finest existing functional was made by comparing the TDDFT calculation-based λ max results of R with experimental data. From the investigated functionals, MPW1PW91/6-31G­(d,p) functional results are found to be in good agreement with experimental reported results, which provide a strong clue to perform further calculations using this functional and basis set combination. − ,, After geometry optimization of the investigated molecules ( R and S1–S6 ), vibrational analysis at the MPW1PW91/6-31G­(d,p) functional was executed, which confirmed the lack of negative eigenvalues and the presence of optimized geometries in potential energy surfaces at the true minimum.…”

Designing four naphthalene di-imide based small organic solar cells with 5,6-difluoro-3-oxo-2,3-dihydro-indene non-fullerene acceptors

“…In above mentioned two equations (Ajmal et al 2019), E − 0 /E + 0 tells us energy of anion/cation at zero states which calculated directly from kinetically stable and 3D optimized structures of molecules. E − ∕E + is energy of anion/cation requires to optimize the geometry of charged (anion/cation) species.…”

“…These semiconductor devices mainly consists of donor part which are p-type semi-conductor materials, acceptor part which are n-type semi-conductors (Hoppe et al 2004), electrolyte which can be any organic solvent and TiO 2 to reduce the charge losses at donor/acceptor interfaces. Previously, fullerene derivatives were largely used as acceptor materials (Beheshtian et al 2012) for solar cell devices but they have many disadvantages like fullerene acceptors (Abbas et al 2021;Ajmal et al 2019) increases the manufacturing cost due to their huge and complex structure, show weak absorption bands in visible region and create difficulties to enhance acceptor properties for increasing organic solar cell device performances. So, manufacturing costs, device performances, absorption bands, solution processing abilities, open circuit voltages (V oc ), short circuit current density (J sc ), fill factor and crystallinity of modern organic solar cells are improved by replacing the fullerene acceptors with nonfullerene acceptors (Lin et al 2015).…”

Effect of dye complex structure on performance in DSSCs; An experimental and theoretical study

“…Also, photovoltaic and optoelectronic properties such as absorption spectrum (with solvent or gas phase condition), electrons density, electron transport contributions (% ETC), excitation energies, and oscillating strength, have been computed using level of density functional theory (DFT). These computational data help the experimental designing of solar cells fabrication [ 23 , 24 , 25 ].…”