Theoretical study of new conjugated compounds with a low bandgap for bulk heterojunction solar cells: DFT and TD-DFT study

Raftani, M.; Abram, T.; Bennani, N.; Bouachrine, Mohammed

doi:10.1016/j.rechem.2020.100040

Cited by 52 publications

(28 citation statements)

References 50 publications

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“…Nevertheless, DiIn 6 has both electron-withdrawing and electron-donating groups attached to the base structure's two ends, due to which intra-molecular charge transfer within the molecule occurs. The examined bond lengths of these compounds are found to be in the range of 1.435-1.448 Å, which is close to the bond length of carbon-carbon single bond, i.e., 1.5 Å [14] and…”

Section: Ground State Geometriesmentioning

confidence: 52%

“…The dihedral angles of molecules Diln 3, Diln 4 and Diln 5 are close to 180°, which shows that they are nearby planar [16]; meanwhile, the dihedral angles in between the subunits in Diln [14,18]. Not only that, but these parameters are also heavily correlated to the performance and photovoltaic properties.…”

Section: Ground State Geometriesmentioning

confidence: 99%

“…For examining the performance and efficiency of organic photovoltaic devices, four essential parameters help to evaluate, i.e., short circuit current density (Jsc), open-circuit voltage (Voc), fill factor (FF) and power conversion efficiency (ⴄ). These studied molecule parameters determine the probability of electron transfer from introduced molecules to the conductive band of the acceptor PCBM [5,14,21]. The data on these parameters can be found in Table 4 using the method DFT/B3YLP/6-311G.…”

Section: Performance/photovoltaic Propertiesmentioning

confidence: 99%

“…Every single factor that affects the device's efficiency can be increased by upgrading BHJ material, every layer, electrodes and interface to attain the best performance. The power conversion efficiency of a BHJ photovoltaic device is expressed in the equation 10 mentioned below, where FF is fill factor, Voc is open-circuit voltage, Jsc represents short-circuit current and Pin indicates the incident power intensity of the sun [5,14,21].…”

Section: Power Conversion Efficiencymentioning

confidence: 99%

See 3 more Smart Citations

Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations

Fei

Biswas

Datta³

et al. 2021

Struct Chem

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Theoretical analysis on geometries, optoelectronic properties, photovoltaic properties and absorption spectra on six π-conjugated molecules used in organic bulk heterojunction solar cell (BHJ), completed using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations with Becke's three-parameter functional and Lee-Yang-Parr functional (B3LYP), hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) and WB97XD level with 6-311G basis set supported by Gauss View and Gaussian 09 program. LUMO (lowest unoccupied molecular orbital), HOMO (highest occupied molecular orbital), energy gap (Egap) and Voc (open-circuit voltage) and other essential parameters have been investigated to study the effects on substitution of electron-donating and electron-accepting groups to the proposed molecule. These properties determine if the studied compounds can act as good electron donors along with phenyl-C61-butyric acid methyl ester (PCBM) as a suitable electron acceptor.

show abstract

Section: Ground State Geometriesmentioning

confidence: 52%

Section: Ground State Geometriesmentioning

confidence: 99%

Section: Performance/photovoltaic Propertiesmentioning

confidence: 99%

Section: Power Conversion Efficiencymentioning

confidence: 99%

See 2 more Smart Citations

Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations

Fei

Biswas

Datta³

et al. 2021

Struct Chem

View full text Add to dashboard Cite

show abstract

“…Hence DiIn 3, DiIn4 and DiIn5 due to a planar dihedral angle will have maximum intra-molecular charge transfer. [14,18]. Not only that, but these parameters are also heavily correlated to the performance and photovoltaic properties.…”

Section: Ground State Geometriesmentioning

confidence: 99%

Computational Studies of Diindole-Based Molecules for Organic Bulk Heterojunction Solar Devices Using DFT and TD-DFT Calculations

Fei

Biswas

Datta

et al. 2021

Preprint

View full text Add to dashboard Cite

Theoretical analysis on geometries, optoelectronic properties, photovoltaic properties and absorption spectra on six π-conjugated molecules used in organic bulk heterojunction solar cell (BHJ), completed using density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations with Becke’s three-parameter functional and Lee-Yang-Parr functional (B3LYP), hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP) and WB97XD level with 6-311G basis set supported by Gauss View and Gaussian 09 program. LUMO (lowest unoccupied molecular orbital), HOMO (highest occupied molecular orbital), energy gap (Egap) and Voc (open-circuit voltage) and other essential parameters have been investigated to study the effects on substitution of electron-donating and electron-accepting groups to the proposed molecule. These properties determine if the studied compounds can act as good electron donors along with phenyl-C61-butyric acid methyl ester (PCBM) as a suitable electron acceptor.

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Synthesis of MD‐1‐2 co‐sensitizers for 10.35% efficient acid–base pairing with N3 in DSSCs

Hossan

2024

Applied Organom Chemis

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This work presents a comprehensive investigation of novel organic dyes MD‐1‐2 as active acid and base co‐sensitizers in dye‐sensitized solar cells (DSSCs), using well‐known Ru(II)‐based N3 dyes. These co‐sensitizers contain a triphenylamine ring as a donor scaffold linked with an electron‐withdrawing cyanopyridyl and cyano benzoic acid acceptor for MD‐1‐2. In this study, we demonstrated the significant impact of base dyes with pyridine anchoring units on the photovoltaic parameters of N3‐sensitized devices. This methodology takes advantage of the ability of carboxyl and pyridyl moieties to interact with the Brønsted acid and Lewis acid sites on TiO2 surfaces, respectively. By reducing competition between dyes for surface binding, dye packing density on the TiO2 is enhanced while electron recombination is minimized, leading to higher photovoltage. Furthermore, the influence of varying sensitizer/co‐sensitizer ratios was comprehensively studied. Outcomes showed devices made using co‐sensitizer MD‐1‐2 with sensitizer N3 at all relative concentrations surpassed those with only N3. Importantly, the co‐sensitized devices that were made utilizing 0.3 mM acid–base MD‐1 and N3 sensitizer had the greatest solar energy capacity. It had a power conversion efficiency of 10.35%, a short‐circuit current density of 20.01 mA·cm−2, and an open‐circuit voltage of 752 mV. The results provide fresh insight into optimizing devices to create DSSCs with improved efficiency by choosing acceptable co‐sensitizers at suitable concentrations.

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Theoretical study of new conjugated compounds with a low bandgap for bulk heterojunction solar cells: DFT and TD-DFT study

Cited by 52 publications

References 50 publications

Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations

Computational studies of diindole-based molecules for organic bulk heterojunction solar devices using DFT and TD-DFT calculations

Computational Studies of Diindole-Based Molecules for Organic Bulk Heterojunction Solar Devices Using DFT and TD-DFT Calculations

Synthesis of MD‐1‐2 co‐sensitizers for 10.35% efficient acid–base pairing with N3 in DSSCs

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