Efficient Acceptor Research Articles

SYNTHESIS, CRYSTAL STRUCTURE AND HIRSHFELD SURFACE ANALYSIS OF (E)-2-(4-METHYLBENZYLİDENE)-N-PHENYLHYDRAZİNE-1-CARBOTHİOAMİDE

(E)-2-(4-methylbenzylidene)-N-phenylhydrazine-1-carbothioamide was synthesized by reacting chalcone with phenylthiosemicarbazide in ethanolic sodium hydroxide. The resulting compound, C15H15N3S, was characterized using various spectroscopic techniques, including single-crystal X-ray diffraction, IR, 1H NMR, and 13C NMR spectroscopy. The molecule has an E configuration around the central C=N double bond and crystallizes in the triclinic system, with space group P-1. The asymmetric unit contains two independent molecules of phenylthiosemicarbazide and phenylhydrazine, both of which are non-planar. The crystal structure is stabilized by C–H···S and N–H···S hydrogen bonds, which connect the molecules to form a three-dimensional network. The availability of efficient donors and acceptors for hydrogen bonding results in a well-connected three-dimensional structure. Furthermore, Hirshfeld surface analysis was conducted to examine the potential hydrogen bonding and the location of atoms in the compound. This analysis revealed the numerical ratio of hydrogen bonding and the atoms with potential to form these Furthermore, Hirshfeld surface analysis was conducted to examine the potential hydrogen bonding and the location of atoms in the compound. This analysis revealed the numerical ratio of hydrogen bonding and the atoms with potential to form these contacts.

Non-fused BODIPY-based acceptor molecules for organic photovoltaics

A new NFA design based on the unusual BODIPY unit as the central electron accepting component is described. All derivatives exhibit low optical bandgaps, high extinction coefficients and LUMO levels deep enough to be used as NFAs.

An efficient polymer acceptor with fluorinated linkers enables all polymer solar cells with an efficiency of 15.7%

A polymer acceptor PY-DF was developed by incorporating difluorothiophenes as linking units. The resulting all-PSCs obtained the best PCE (15.7%) with both enhancedVOC(0.97 V) andJSC(23.1 mA cm−2) simultaneously.

Improved photocatalytic degradation of methyl violet dye and pathogenic bacteria using g-C3N4 supported phosphotungstic acid heterojunction

The g-C3N4/PTA photocatalyst composite was prepared by immobilizing high redox ability phosphotungstic acid (PTA) as an efficient acceptor of photogenerated electrons, on metal-free graphitic carbon nitride (g-C3N4). The photocatalytic property of g-C3N4/PTA composite was tested by photodegradation of methyl violet (MV) dye as a simulated organic contaminant in water. In presence of visible light illumination, the results showed high MV degradation (95.63 %) has been incredibly achieved after short irradiation time and at specific conditions (g-C3N4/PTA photocatalyst dose = 0.5 g/l, pH = 6.8 and MV dye concentration = 10 ppm). Antibacterial results exhibited that the synthesized g-C3N4/PTA heterostructure had high ability to decrease the density of E. coli pathogenic bacterium after 180 min of visible light irradiation. The enhanced photocatalytic degradation activities were attributed to the impact of synergistic of PTA and g-C3N4 in the synthesized hybrid, which increases the separation of photogenerated electrons and holes.

Statistical analysis and visualization of data of non-fullerene small molecule acceptors from Harvard organic photovoltaic database. Structural similarity analysis with famous non-fullerene small molecule acceptors to search new building blocks

Data-driven material design has gained the position of “fourth paradigm” with the first three being experiments, theory, and simulation. The statistical analysis and visualization of data can provide many information about hidden trends of data. It also can help to plan future material design in efficient way. Traditional methods need long experimental time and much money. Data driven research has become new hope to revolutionize materials discovery. A detail statistical and visualization analysis of Harvard organic photovoltaic database is performed. Various new information is found. Similarity analysis is also performed. Famous experimentally reported non-fullerene small acceptors are selected as reference molecules. Very less similarity is found that is indicating that acceptors in Harvard organic photovoltaic database are much different from acceptors that are reported in literature. The molecules in database are not suitable acceptors, however, their suitable combination can result efficient acceptors of organic solar cells. New acceptors are designed using some building block from database and their electronic properties are studied using density functional theory. Our data mining assisted material design framework is based on unique approach that is rare in photovoltaics research. This framework will be helpful to find versatile building blocks.

Enlarging the Stokes Shift by Weakening the π-Conjugation of Cyanines for High Signal-to-Noise Ratiometric Imaging.

The signal-to-noise ratio (SNR) is one of the key features of a fluorescent probe and one that often defines its potential utility for in vivo labeling and analyte detection applications. Here, it is reported that introducing a pyridine group into traditional cyanine-7 dyes in an asymmetric manner provides a series of tunable NIR fluorescent dyes (Cy-Mu-7) characterized by enhanced Stokes shifts (≈230nm) compared to the parent cyanine 7 dye (<25nm). The observed Stokes shift increase is ascribed to symmetry breaking of the Cy-Mu-7 core and a reduction in the extent of conjugation. The fluorescence signals of the Cy-Mu-7 dyes are enhanced upon confinement within the hydrophobic cavity of albumin or via spontaneous encapsulation within micelles in aqueous media. Utilizing the Cy-Mu-7, ultra-fast in vivo kidney labeling in mice is realized, and it is found that the liver injury will aggravate the burden of kidney by monitoring the fluorescence intensity ratio of kidney to liver. In addition, Cy-Mu-7 could be used as efficient chemiluminescence resonance energy transfer acceptor for the reaction between H2 O2 and bisoxalate. The potential utility of Cy-Mu-7 is illustrated via direct monitoring fluctuations in endogenous H2 O2 levels in a mouse model to mimic emergency room trauma.

Designing of Un-Fused Electron Acceptors with Enhanced Power Conversion Efficiency by Introducing Unique S–O Noncovalent Interaction

Terminal units’ modification is an effective strategy for designing efficient un-fused nonfullerene acceptors (UF-NFAs) with enhanced power conversion efficiency (PCE). Nowadays, researchers are focused on designing new UF-NFAs that enhance the PCE of organic solar cells. In this line, efforts are being made to design new UF-NFAs for possible application on organic solar cells (OSCs). By doing terminal unit modification of the Cl-4F molecule, we have designed a new series of UF-NFA (ETPJ-1–ETPJ-4). Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) at the B3LYP/6-311G([Formula: see text]) level have been employed for the computation of various geometric and photovoltaic aspects. Energies of highest occupied molecular orbitals (HOMO) and lowest unoccupied molecular orbitals (LUMO) with their band gap suggested that ETPJ-1–ETPJ-4 are effective contributors to the design of the efficient active layer of OSCs. Red-shift (near IR) in the absorption spectrum with easy excitation of exciton has been noted in ETPJ-1–ETPJ-4. Enhanced open circuit voltage with high fill factor percentage (FF%) was also noted for designed systems. Further, the PCE values of the ETPJ-1–ETPJ-4 are better than the reference molecule. So, we recommended a novel kind of unfused nonfullerene acceptors (NFAs) with unique S–O noncovalent interaction for possible application in OSCs.

Novel A-π-D-π-A-type non-fullerene acceptors for solution-processed organic photovoltaic cells: A DFT study

For the evaluation of the effectiveness of an experimental molecule, it must first be prepared, which is quite expensive if you have to test several such molecules. For this purpose, computational studies and many computer-based softwares are being utilized, to save time as well as resources, and to eliminate the molecules that show reduced efficiency even on the computational scale. With this in mind, we have computationally designed five new acceptor molecules (IC1-IC5) of A-π-D-π-A configuration, through the substitution of significant acceptor moieties in the indacenodithiophene donor core of the ICR molecule, along with the insertion of thiophene π-linkers between the core and the newly introduced acceptors. By using density functional theory (DFT) calculations at the B3LYP/6-31G(d,p), optoelectronic characteristics of IC1-IC5 molecules at their excited and ground state were studied theoretically and contrasted to the reference molecule ICR. As opposed to ICR, all modified molecules possessed redshift in their λmax in both gaseous and solvent (dichloromethane) phases. They also exhibited smaller bandgaps, lower excitation energies, and greater oscillator strength than ICR molecule. Moreover, when compared with ICR, all the new computationally designed molecules, except IC1, had better light-harvesting efficiency. The smaller reorganization energy values for electron mobility of all the newly developed molecules demonstrated their enhanced capabilities as electron carriers. Upon the calculation of photovoltaic attributes of ICR, IC1-IC5 acceptors regarding PTB7-Th donor, the IC3 and IC4 molecules exhibited greater open-circuit voltage (VOC), normalized VOC, and fill factor than ICR molecule, making them more efficient acceptors than the previously reported reference molecule. Thus in the future, both these molecules could be utilized for the anticipation of the enhancement in the solar efficiency of various organic photovoltaic devices.

Efficient and Stable Nonfused Ring Small Molecule Acceptors Powered by an Electron Donating Unit for Organic Solar Cells

Efficient and Stable Nonfused Ring Small Molecule Acceptors Powered by an Electron Donating Unit for Organic Solar Cells

(Invited) Photoinduced Electron Transfer in Mechanically Interlocked Suit[3]Ane Systems

Mechanically interlocked molecules (MIMs) attract significant attention of scientists over the past few decades due to their unusual architecture. For a long time, architectures of MIMs were represented by catenanes, rotaxanes, molecular knots, and their derivatives. Only several years ago, a new type of MIMs that do not possess interlocked rings or dumbbell shaped molecule threaded through a macroring was introduced. Suitanes – a class of MIMs, which consist of two separate components - contains a body with two or more rigid limbs protruding outwards and a close-fitting, all-in-one suit.We present the results of computational modelling of the photoinduced processes in the recently reported by F. Stoddart two-component MIM - suit[3]ane, and similar systems with aromatic 3-fold symmetric bodies.[1] The reported suit[3]ane contains a benzotrithiophene (BTT) derivative with three n-hexyl substituents (BTT-3C6 ) as a body and 3-fold symmetric pyridinium-based cage, namely HexaCage6+ (HC6+∙6PF6 - ), as a suit.Analysis of the ground state properties of the suit[3]anes show that low LUMO of HC6+∙6PF6 - and its ability to delocalize charge make this cage an efficient electron acceptor. The TDDFT calculations for a series of inclusion complexes (HC6+∙6PF6 - ⊃ XXX, where XXX are aromatic 3-fold symmetric bodies) revealed that the photoinduced electron transfer process is favorable not only for the complexes with strong donors, such as thiatruxene or benzotrithiophenes, but also for poor donors, such as benzotrifuran. The photoinduced charge separation in the studied complexes occurs on a picosecond time scale. The computations predicts very similar electronic properties not only for single unit of suit[3]ane but also for its aggregates.The high stability of suit[3]anes in combination with their photoinduced electron transfer properties makes this new class of interlocked molecules promising materials for photovoltaic applications.[2]

Ferrous iron oxidation microflora from rust deposits improve the performance of bioelectrochemical system

Ferric iron (Fe(III)) ions are efficient electron acceptor in bioelectrochemical systems (BESs). For the first time, this study applied the enriched Fe(II)-oxidizing microflora individually from rust deposits, aerobic sludge, or topsoil to catholyte to regenerate Fe(III) ions to boost BES operation. Among three microflora, the rust-microflora had the highest Fe2+ oxidation rate and the lowest Fe ion loss rate since Acidithiobacillus sp., Ferrovum sp., Rhodobacter sp., Sphingomonas sp., and others enriched it. The rust-seeded BES generated the maximum power density of 77.15 ± 1.62 Wm−3 at 15 ℃, 38.9 %, and 31.4 % higher than those in sludge and topsoil-seeded BES, respectively. The rust-microflora with enriched Fe(II)-oxidizing bacteria could enhance the performance of BES, reaching coulombic efficiencies of 98.2 ± 2.6 at reduced internal resistance (5.14 Ω), with 1.59 Ω by activation resistance and 0.77 Ω by diffusion resistance.

Investigating the Role of Novel Benzotrithiophene-Based Bat-Shaped Non-Fullerene Acceptors for High Performance Organic Solar Cells

The development of an effective building blocks considered the boon in constructing highly efficient nonfullerene electron acceptors (NFEAs). The first theoretical design and investigation of environmental-friendly groups for changing potential end-capped electron acceptor molecules for high-performance environmental-friendly OSCs is proposed in this study. We developed BTT-based [Formula: see text]–[Formula: see text]–[Formula: see text]–[Formula: see text]–[Formula: see text] (acceptor–bridge–core–bridge–acceptor) type, neoteric Bat-shaped environmental-friendly acceptor molecules (K1–K6) for the first time by replacing the electronegative –F group of BTT with four electron-withdrawing (–CN, –COOCH3, –NO2, –Cl) groups. K1–K6 has its exciton-binding energy ([Formula: see text]), open-circuit voltage ([Formula: see text]), frontier molecular orbital analysis (FMO), transition density matrix (TDM) analysis, electron and hole reorganization energy ([Formula: see text]e, [Formula: see text]h), density of state (DOS) graphs, and transition energy Ex values computed and compared to the recently proposed high-performance BTT molecule. According to the research, the photovoltaic, photo-physical and electrical applications of proposed molecules K1–K6 are comparable to those of [Formula: see text]. When compared to reference [Formula: see text] and proposed molecules, K6 tested to be the proverbial optoelectronic compound for OSCs due to its low [Formula: see text] (2.05[Formula: see text]eV), lowest [Formula: see text] (1.57[Formula: see text]eV), highest [Formula: see text] max values of 790.61[Formula: see text]nm in CHCl3, 0.95[Formula: see text]V value for [Formula: see text] and comparable [Formula: see text] (0.482[Formula: see text]eV). The superposition of orbitals and lucrative charge shift from the highest occupied molecular orbital (HOMO) (PTB7-Th) to the lowest unoccupied molecular orbital (LUMO) were verified by charge transfer study among the K6: PTB7-Th combine. As a result, the proposed molecules (K1–K6) with exceptional optoelectronic capabilities are suggested as the best harmless alternative materials for creating proficient and environmental-friendly OSCs.

Photovoltaic properties and enhancement in near-infrared light absorption capabilities of acceptor materials for organic solar cell applications: A quantum chemical perspective via DFT

More than 22% power conversion efficiency (PCE) of organic solar cells (OSCs) has been reported with efficient narrow bandgap acceptor materials as the active layers. And end-capped modifications of such acceptor materials are an efficient approach for designing highly stable and efficient materials for organic solar cell applications. In this study, four new molecules (TOS1 to TOS4) are designed for the active layer of organic solar cells. Density functional theory and time-dependent functional theory have been employed for the computation of various geometric, photovoltaic, optoelectronic properties of newly designed molecules. Different analyses like frontier molecular orbitals, transition density matrix, open-circuit voltage, absorption maxima, excitation and binding energies have been performed and examined with great care. Further, reorganization energy of hole and electron of novel designed molecules has been calculated and results suggested that designed systems are effective contributors for future development of organic solar cells. Overall, the outcomes of this study urge the experimentalists for the future development of highly stable and near-infrared absorbing organic solar cells.

High performance polymerized small molecule acceptor by synergistic optimization on π-bridge linker and side chain

The polymerized small-molecule acceptors have attracted great attention for application as polymer acceptor in all-polymer solar cells recently. The modification of small molecule acceptor building block and the π-bridge linker is an effective strategy to improve the photovoltaic performance of the polymer acceptors. In this work, we synthesized a new polymer acceptor PG-IT2F which is a modification of the representative polymer acceptor PY-IT by replacing its upper linear alkyl side chains on the small molecule building block with branched alkyl chains and attaching difluorene substituents on its thiophene π-bridge linker. Through this synergistic optimization, PG-IT2F possesses more suitable phase separation, increased charge transportation, better exciton dissociation, lower bimolecular recombination, and longer charge transfer state lifetime than PY-IT in their polymer solar cells with PM6 as polymer donor. Therefore, the devices based on PM6:PG-IT2F demonstrated a high power conversion efficiency of 17.24%, which is one of the highest efficiency reported for the binary all polymer solar cells to date. This work indicates that the synergistic regulation of small molecule acceptor building block and π-bridge linker plays a key role in designing and developing highly efficient polymer acceptors.

PBDB-T-Based Binary-OSCs Achieving over 15.83% Efficiency via End-Group Functionalization and Alkyl-Chain Engineering of Quinoxaline-Containing Non-Fullerene Acceptors.

Molecular backbone modification, alkyl-chain engineering, and end-group functionalization are promising strategies for developing efficient high-performance non-fullerene acceptors (NFAs). Herein, two new NFAs, named TPQ-eC7-4F and TPQ-eC7-4Cl, are designed and synthesized. Both molecules have linear octyl chains on fused quinoxaline-containing heterocyclics as the central backbone and difluorinated (2F)/dichlorinated (2Cl) 1,1-dicyanomethylene-3-indanone (IC) as the end-group units. The influences of alkyl-chains on fused quinoxaline backbone and different halogenated end-groups on optical, electrochemical, and photovoltaic performances of organic solar cells (OSCs) are studied. In comparison with TPQ-eC7-4Cl, TPQ-eC7-4F exhibits blue-shifted absorptions with higher molar extinction coefficients in the film state as well as in the donor/acceptor (D/A) blend film state and up-shifting lowest unoccupied molecular orbital (LUMO) energy level. As a result, the OSC devices based on the PBDB-T:TPQ-eC7-4F display an outstanding power conversion efficiency (PCE) of 15.83% with a simultaneously increased open-circuit voltage (Voc) of 0.85 V, a short-circuit current-density (Jsc) of 25.89 mA cm-2, and a fill factor (FF) of 72.20%, whereas the PBDB-T:TPQ-eC7-4Cl-based OSC device shows a decent PCE of 14.48% with a Voc of 0.84 V, a Jsc of 24.56 mA/cm2, and an FF of 69.77%. To the best of our knowledge, this is the highest photovoltaic performance of PBDB-T-based single-junction binary-OSCs. In comparison, ascribed to the high crystallinity and low solubility of BTP-eC7-4Cl, the corresponding PBDB-T:BTP-eC7-4Cl-based OSC device shows poor photovoltaic performance (PCE of 11.87%). The experimental results demonstrate that fine-tuning the fused quinoxaline backbone with alkyl-chain and end-group functionalization are promising strategies to construct high-performance NFAs for PBDB-T-based single-junction binary-OSCs.

Redox Homeostasis is Disturbed by Redox Cycling between Reactive Cysteines of Thioredoxin 1 and 9,10-Phenanthrenequinone, an Atmospheric Electron Acceptor.

9,10-Phenanthrenequinone (9,10-PQ) is a toxicant in diesel exhaust particles and airborne particulate matter ≤2.5 μm in diameter. It is an efficient electron acceptor that readily reacts with dithiol compounds in vitro, resulting in the oxidation of thiol groups and concomitant generation of reactive oxygen species (ROS). However, it remains to be elucidated whether 9,10-PQ interacts with proximal protein dithiols. In the present study, we used thioredoxin 1 (Trx1) as a model of proteins with reactive proximal cysteines and examined whether it reacts with 9,10-PQ in cells and tissues, thereby affecting its catalytic activity and thiol status. Intratracheal injection of 9,10-PQ into mice resulted in protein oxidation and diminished Trx activity in the lungs. Using recombinant wild-type and C32S/C35S Trx1, we found that Cys32 and Cys35 selectively serve as electron donor sites for redox reactions with 9,10-PQ that lead to substantial inhibition of Trx activity. Addition of dithiothreitol restored the Trx activity inhibited by 9,10-PQ. Exposure of cultured cells to 9,10-PQ caused intracellular reactive oxygen species generation that led to protein oxidation, Trx1 dimerization, p38 phosphorylation, and apoptotic cell death. Overexpression of Trx1 blocked these 9,10-PQ-mediated events. These results suggest that the interaction of the reactive cysteines of Trx1 with 9,10-PQ causes oxidative stress, leading to disruption of redox homeostasis.

Achieving 19% Power Conversion Efficiency in Planar-Mixed Heterojunction Organic Solar Cells Using a Pseudosymmetric Electron Acceptor.

A record power conversion efficiency (PCE) of over 19% is realized in planar-mixed heterojunction (PMHJ) organic solar cells (OSCs) by adopting the asymmetric selenium substitution strategy in making a pseudosymmetric electron acceptor, BS3TSe-4F. The combined molecular asymmetry with more polarizable selenium substitution increases the dielectric constant of the D18/BS3TSe-4F blend, helping lower the exciton binding energy. On the other hand, dimer packing in BS3TSe-4F is facilitated to enable free charge generation, helping more efficient exciton dissociation and lowering the radiative recombination loss (ΔE2 ) of OSCs. As a result, PMHJ OSCs based on D18/BS3TSe-4F achieve a PCE of 18.48%. By incorporating another mid-bandgap acceptor Y6-O into D18/BS3TSe-4F to form a ternary PMHJ, a higher open-circuit voltage (VOC ) can be achieved to realize an impressive PCE of 19.03%. The findings of using pseudosymmetric electron acceptors in enhancing device efficiency provides an effective way to develop highly efficient acceptor materials for OSCs.

Acceptor engineering for NIR-II dyes with high photochemical and biomedical performance

It is highly important and challenging to develop donor-acceptor-donor structured small-molecule second near-infrared window (NIR-II) dyes with excellent properties such as water-solubility and chem/photostability. Here, we discovery an electron acceptor, 6,7-di(thiophen-2-yl)-[1,2,5]thiadiazolo[3,4-g]quinoxaline (TQT) with highest stability in alkaline conditions, compared with conventional NIR-II building block benzobisthiadiazole (BBT) and 6,7-diphenyl-[1,2,5] thiadiazolo[3,4-g]quinoxaline (PTQ). The sulfonated hydrophilic dye, FT-TQT, is further synthesized with 2.13-fold increased quantum yield than its counterpart FT-BBT with BBT as acceptor. FT-TQT complexed with FBS is also prepared and displays a 16-fold increase in fluorescence intensity compared to FT-TQT alone. It demonstrates real-time cerebral and tumor vessel imaging capability with µm-scale resolution. Dynamic monitoring of tumor vascular disruption after drug treatment is achieved by NIR-II fluorescent imaging. Overall, TQT is an efficient electron acceptor for designing innovative NIR-II dyes. The acceptor engineering strategy provides a promising approach to design next generation of NIR-II fluorophores which open new biomedical applications.

A novel chlorinated small molecule donor for efficient binary and ternary all-small-molecule organic solar cells

A new acceptor-donor-acceptor (A-D-A) type small molecule donor named BTEHR-CT has been developed, taking the chlorothienyl-substituted benzodithiophene (BDT) as the central unit and 3-(2-ethylhexyl)rhodanine as the terminal group. BTEHR-CT shows a low-lying highest occupied molecular orbital (HOMO) level of −5.56 eV and the suitable molecular aggregation benefiting from the introduction of chlorine atoms, which contributes to achieving excellent photovoltaic performances. Based on an efficient non-fullerene acceptor F–2Cl, the optimized binary device exhibits a high power conversion efficiency (PCE) of 11.13% with an open-circuit voltage ( V oc ) of 0.946 V, short-circuit current densities ( J sc ) of 17.05 mA cm −2 and FF of 0.690. With the incorporation of PC 71 BM, the ternary blend film based on BTEHR-CT:F–2Cl:PC 71 BM (weight ratio of 1:0.8:0.2) shows a fibrous morphology with suitable domain size and favorable phase separation after solvent vapor annealing (SVA) treatment, leading to a superior J sc of 18.53 mA cm −2 and fill factor (FF) of 0.692, thus a higher PCE of 12.05%. To our best knowledge, the PCEs of 11.13% and 12.05% are among the highest values reported to date for non-Y series acceptors based binary and ternary all-small-molecule organic solar cells (ASM-OSCs), respectively. The results indicate that the combination of careful molecular design and suitable morphology control is an effective strategy to achieve high performances for ASM-OSCs. • A new chlorinated small molecule donor named BTEHR-CT was designed and synthesized. • BTEHR-CT exhibits excellent optical and electrochemical properties. • The binary ASM-OSCs based on BTEHR-CT:F–2Cl gave a high PCE of 11.13%. • BTEHR-CT based ternary ASM-OSCs showed a higher PCE of 12.05% with the incorporation of PC 71 BM. • The PCEs are among the highest values reported to date for non-Y series acceptors based ASM-OSCs.

Physicochemical insights into the rational designing of new acceptor molecules by donor bridge modifications for efficient solar cells: In silico chemistry

AbstractIn small‐molecule organic solar cells (SM‐OSCs), it remains a big challenge to obtain favorable bulk heterojunction morphology by acceptor material design. In this report, efforts are being made to design efficient acceptor molecules for the active layer of the organic solar cell. Donor bridge modifications have been made by using effective donor units, and thus, four new molecules (KSD1–KSD4) have been designed and examined theoretically. Density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) have been employed for the calculation of various geometric and structural parameters. Transition density matrix, open‐circuit voltage, reorganizational energy of hole and electron, and photovoltaic characteristics of newly designed molecules have been examined through quantum chemical techniques. Additionally, the frontier molecular orbital analysis along with excitation and binding energies has been performed for these molecules. A narrow bandgap with a redshift in absorption spectrum is observed for KSD1–KSD4 molecules. Results of different analyses have recommended that the designed molecules are effective contributors for organic solar cell applications.