Theoretical modelling of novel indandione-based donor molecules for organic solar cell applications

Physical‐organic aspects along with linear and nonlinear optical properties of benzene sulfonamide compounds: In silico analysis

“…NH stretching vibrational modes in compounds 1–16 are noticed with wave number at 1617 cm −1 ( 1 ), 1038, 1407, and 3367 cm −1 ( 2 ), 1129, 1397, 1618, 3544, and 3612 cm −1 ( 3 ), 1040, 1073, 1619, 3544, and 3587 cm −1 ( 4 ), 687 and 1484 cm −1 ( 5 ), 683 and 1129 cm −1 ( 6 ), 1127 and 3468 cm −1 ( 7 ), 1499 and 3367 cm −1 ( 8 ), 689, 816, and 1129 cm −1 ( 9 ), 816 cm −1 ( 10 ), 665, 1125, 1436, and 3544 cm −1 ( 11 ), 1072, 1618, and 3612 cm −1 ( 12 ), 689, 1336, and 3476 cm −1 ( 13 ), 680 and 3366 cm −1 ( 14 ), 3547 cm −1 ( 15 ), and 732, 1129, 1447, 3387, and 3612 cm −1 ( 16 ) which show a nice concurrence with experimental observed frequencies at 1624 cm −1 ( 1 ), 1038, 1413, and 3713 cm −1 ( 2 ), 1128, 1394, 1625, 3554, and 3606 cm −1 ( 3 ), 1037, 1084, 1639, 3531, and 3594 cm −1 ( 4 ), 666 and 1475 cm −1 ( 5 ), 664 and 1130 cm −1 ( 6 ), 1131 and 3497 cm −1 ( 7 ), 1495 and 3440 cm −1 ( 8 ), 684, 813, and 1121 cm −1 ( 9 ), 811 cm −1 ( 10 ), 673, 1121, 1428, and 3554 cm −1 ( 11 ), 1086, 1637, and 3586 cm −1 ( 12 ), 675, 1334, and 3489 cm −1 ( 13 ), 687 and 3432 cm −1 ( 15 ), and 729, 1133, 1437, 3433, and 3604 cm −1 ( 16 ), respectively. [ 33 ]…”

“…Literature suggests that TD‐DFT combined with conductor‐like polarizable continuum model (CPCM) is efficient for electronic properties calculation and calculations of absorption spectra of all investigated compounds. Different equations were utilized for calculating different global indices of reactivity electrophilic index ( ꙍ ) in eV, global softness ( S ) in eV −1 , electronegativity ( X ) in eV, global hardness ( η ) in eV, and chemical potential ( μ ) in eV which are given below [ 33–42 ] : …”

New organic dye-sensitized solar cells based on the D–A–π–A structure for efficient DSSCs: DFT/TD-DFT investigations

“…The π-bridge plays an essential role in the rapid transfer of electrons for the DSSC charge; due to this, it should have the following features: easy charging, prolonged π-spacer that diminishes a large part of the light-absorption spectrum, and it should facilitate the absorption capacity. 70,71 Hence, choosing a suitable π-bridge is one of the most important steps in building high-performance photovoltaic cells. Several π-bridges have been implemented experimentally and theoretically to fabricate novel sensitizers.…”

Synthesis, spectral analysis, quantum studies, NLO, and thermodynamic properties of the novel 5-(6-hydroxy-4-methoxy-1-benzofuran-5-ylcarbonyl)-6-amino-3-methyl-1H-pyrazolo[3,4-b] pyridine (HMBPP)

“…27 Different photophysical, photovoltaic, and optoelectronic properties of some organic molecules were determined using the CAM-B3LYP/6-31G (d,p) level of DFT. 28 Modications with end caps and p-linkers led to an improvement in the optoelectronic properties of the designed molecules to be used as acceptors for high-efficiency in organic solar cells. 29 The current work aims to synthesize the novel 5-(6-hydroxy-4methoxy-1-benzofuran-5-ylcarbonyl)-6-amino-3-methyl-1H-pyrazolo [3,4-b]pyridine (3,HMBPP) with the goal of providing a comprehensive explanation of molecular geometry, molecular vibration, and electronic characteristics.…”

“…27 Different photophysical, photovoltaic, and optoelectronic properties of some organic molecules were determined using the CAM-B3LYP/6-31G (d,p) level of DFT. 28 Modifications with end caps and π-linkers led to an improvement in the optoelectronic properties of the designed molecules to be used as acceptors for high-efficiency in organic solar cells. 29…”