Utilization of asymmetrical electron transport as strategy for modelling and design of efficient single molecule diodes: A DFT investigation

Kargeti, Ankit; Rasheed, Tabish; Siddiqui, Sahabjada

doi:10.1016/j.comptc.2021.113441

Cited by 8 publications

(3 citation statements)

References 56 publications

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“…The density functional theory method has been extensively used in the theoretical studies of organic molecules with the B3LYP hybrid functional. The B3LYP hybrid functional has been chosen because of its most approximate optimization results when matched with the experimental values for organic molecules. − All of the calculations reported here are performed in the gas-phase environment. Further, the experimental verification of DFT calculation is discussed in the literature very well, which is reported by various authors. , Further, the molecules are also checked by frequency calculations to confirm the true global minima of the optimized systems.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The B3LYP hybrid functional has been chosen because of its most approximate optimization results when matched with the experimental values for organic molecules. 31 − 34 All of the calculations reported here are performed in the gas-phase environment. Further, the experimental verification of DFT calculation is discussed in the literature very well, which is reported by various authors.…”

Section: Computational Detailsmentioning

confidence: 99%

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Design and Exploration by Quantum Chemical Analysis of Photosensitizers Having [D−π–π–A]- and [D-D-triad-A]-Type Molecular Structure Models for DSSC

Kargeti,

Dhar,

Siddiqui

et al. 2024

ACS Omega

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Density functional theory (DFT) calculations are performed on the newly developed and designed photosensitizers having [D-D-triad-A]-and [D−π−π−A]-type structural models for near-infrared absorption dye-sensitized solar cells (DSSCs). For this purpose, three novel molecules are designed, which are named as follows: [naphthaleneanthracene-thiophene-furan-benzonitrile] as dye S1, [coronene-anthracene-thiophene-furanbenzonitrile] as dye S2, and [fluorene-thiophene-furan-benzonitrile] as dye S3. In all three systems, benzonitrile is the acceptor moiety, while thiophene and furan are bridging moieties. Naphthalene and anthracene are donor moieties in S1, whereas coronene and anthracene are donor moieties in S2, and fluorene is the only single donor moiety used for designing the dye complex S3. All three dye complexes are optimized under the DFT framework by using the B3LYP hybrid functional with 6-31G(d,p) basis set on Gaussian 16W software. The absorption spectra are calculated utilizing time-dependent density functional theory (TD-DFT) with the CAM-B3LYP/6-31G(d,p) basis set. The calculated absorption maxima of S1 and S2 are 749.45 and 750.04 nm, respectively, while for S3, it is reported to be at 337.35 nm, which suggests that the designed molecular structure having a double-donor moiety is suitable for high absorption wavelength. Further, the analysis of frontier molecular orbital energy gap suggests that the molecular systems S1, S2, and S3 have values 2.17, 2.13, and 3.618 eV, respectively, which lie in the semiconducting region. The other parameters calculated for the photovoltaic performance are exciton binding energy, change in free energy of charge regeneration, change in free energy of charge injection, oscillator strength, light harvesting efficiency, and open-circuit voltage.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Design and Exploration by Quantum Chemical Analysis of Photosensitizers Having [D−π–π–A]- and [D-D-triad-A]-Type Molecular Structure Models for DSSC

Kargeti,

Dhar,

Siddiqui

et al. 2024

ACS Omega

Self Cite

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“…Both the dye molecules were modelled on the Gauss View interface and then these are optimized using the density functional theory [20] at B3LYP and 6-31+G(d,p) level [21][22] on the Gaussian 16 package [23] . Density functional theory method has been extensively used in the theoretical studies of organic molecules with B3LYP functional [24][25][26][27] . Frequency calculations were also performed to check the true global minima of the optimized systems.…”

Section: Computational Detailsmentioning

confidence: 99%

Effect of Extended Conjugation on the Photosensitizers for DSSC: DFT and TD-DFT Study

2023

ijcih

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Dye sensitized solar cells have achieved more than 12% efficiency [1][2] since 1991 when first metal organic photosensitizer was made by Gratzel based on ruthenium complex [3]. Here we have discussed the effect of extended conjugation on absorption spectra of the photosensitizers [4]. The designed dye molecules are based on donor-π -acceptor model. The designed dyes are named as S1 [naphthalene-pyrrole-butanoic acid] and S2 [naphthalene-pyrrole-thiophene-butanoic acid]. In both the systems naphthalene is the donor and butanoic acid is the acceptor moiety. The pyrrole is the bridging molecule in S1 and pyrrole along with thiophene are the bridging moiety in S2. Both the systems are optimized under the framework of density functional theory using B3LYP hybrid functional with 6-31+G(d,p) basis set and absorption spectra is calculated utilizing time dependent density functional theory at CAM-B3LYP functional on Gaussian 16W software. The optimized geometries are also checked for their global minima on the potential energy surface through frequency calculation. The calculated absorption maxima of the S1 are at 286.66 nm and for S2 the absorption maxima are observed at 296.89 nm. The frontier molecular orbital energy gap HOMO-LUMO for S1 is found at 4.34 eV and for S2 it is 3.75 eV. This shows that the HLG energy reduces on increasing the π bridge molecule in the system which enhances the absorption maxima towards the red shift of the visible spectrum. The red shift of 10.23 nm in the absorption spectra is observed in the S2 system as compared to the S1. Thus, the effect of bridging on the absorption maxima shows that conjugation length plays a key role in enhancing the absorption spectra for the designed photosensitizer. Therefore, this study would help in designing the novel conjugated organic molecules as better photosensitizers for high-performance DSSCs.

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Design of N-doped C60-σ-B-doped C60 photodetector based on resonant tunneling diode using DFT and NEGF method

Malek,

Danaie

2024

J Mol Model

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Utilization of asymmetrical electron transport as strategy for modelling and design of efficient single molecule diodes: A DFT investigation

Cited by 8 publications

References 56 publications

Design and Exploration by Quantum Chemical Analysis of Photosensitizers Having [D−π–π–A]- and [D-D-triad-A]-Type Molecular Structure Models for DSSC

Design and Exploration by Quantum Chemical Analysis of Photosensitizers Having [D−π–π–A]- and [D-D-triad-A]-Type Molecular Structure Models for DSSC

Effect of Extended Conjugation on the Photosensitizers for DSSC: DFT and TD-DFT Study

Design of N-doped C60-σ-B-doped C60 photodetector based on resonant tunneling diode using DFT and NEGF method

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