Environmentally affable and highly efficient donor material based on cyclopentadithiophene (CPDT) framework for remarkable organic solar cells

Maqsood, Nimra; Asif, Areeba; Elmushyakhi, Abraham; Ans, Muhammad; Shehzad, Rao Aqil; Rasool, Alvina; Bibi, Zainab; Shawky, Ahmed M.; Iqbal, Javed

doi:10.1016/j.optmat.2022.113316

Cited by 13 publications

(5 citation statements)

References 63 publications

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“…The global reactivity descriptors can also be calculated from energy value of HOMO‐LUMO [71]. Various chemical parameters were calculated for TZ1–TZ7 using Equations (5–8) [42, 72] to investigate the chemical reactivity and kinetic stability of the compounds, as given in Table 10.

Hardness = η = \frac{E_{LUMO} - E_{HOMO}}{2},

Softness = S = \frac{1}{η},

Chemical potential = μ = \frac{E_{LUMO} + E_{HOMO}}{2},

Electrophilicity index = ω = \frac{χ^{2}}{2 η} .

…”

Section: Resultsmentioning

confidence: 99%

“…The increasing order of f for all the molecules in the gas phase is TZ3 < TZ7 < TZ4 < TZR < TZ2 < TZ6 < TZ5 < TZ1 and in the solvent phase is TZ4 < TZ3 < TZR < TZ7 < TZ2 < TZ6 < TZ5 < TZ1. In both phases, TZ1 exhibited the highest f. Lowe value of E x indicate higher CT and increased absorption, lead to improvement of PCE [56].…”

Section: Photovoltaic Characteristicsmentioning

confidence: 97%

“…The dipole moment plays an important role to access the performance of OSCs, as it provides information about the solubility of compounds in various solvents, asymmetric distribution of charge, polarization, and distribution of atoms in molecules [56]. The highest dipole moment values show higher solubility of compounds in a polar-solvent according to the principle 'like-dissolves-like' and cause increased CT.…”

Section: Dipole Momentmentioning

confidence: 99%

“…The global reactivity descriptors can also be calculated from energy value of HOMO-LUMO [71]. Various chemical parameters were calculated for TZ1-TZ7 using Equations (5-8) [42,72] to investigate the chemical…”

Section: Chemical Reactivity Descriptorsmentioning

confidence: 99%

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Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

Mubarik,

Shafiq,

Arunkumar

et al. 2024

J Chinese Chemical Soc

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The computational modeling of seven oligothiophene‐based donor molecules (TZ1–TZ7) designed by acceptor modification at the terminal position of the literature molecule (TZR) were discussed for organic solar cells (OSCs). DFT simulations using B3LYP/def2svp levels were performed to study the optoelectronic, and PV properties of TZ1–TZ7. A range of essential aspects for efficient small donor molecules like open circuit voltages (VOC), excitation energy (Ex), dipole moment (μ), density of state (DOS), absorption maxima (λmax), transition density matrix (TDM), binding energy (Eb), and frontier molecular orbitals (FMOs) of TZ1–TZ7 and TZR have also been investigated. DOS and FMOs analysis revealed a reduced energy gap (Eg) and effective charge transfer (CT) in the TZ1–TZ7 molecules. The absorption spectra were examined using TD‐DFT. Due to smaller Eg, Eb, Ex, and higher λmax, μ, the TZ1–TZ7 molecules exhibit remarkable optoelectronic properties. The computed VOC (0.969–1.189) and fill factor (0.886–0.897) for TZ1–TZ7 lead to improved power conversion efficiency (PCE) ranging from 14.05% to 17.60%. All compounds are strongly recommended for fabricating efficient OSCs with excellent PV properties. The current work is a step towards environmentally friendly organic PV and will pave the way for future structural engineering research for the efficient material design of OSCs.

show abstract

Hardness = η = \frac{E_{LUMO} - E_{HOMO}}{2},

Softness = S = \frac{1}{η},

Chemical potential = μ = \frac{E_{LUMO} + E_{HOMO}}{2},

Electrophilicity index = ω = \frac{χ^{2}}{2 η} .

…”

Section: Resultsmentioning

confidence: 99%

Section: Photovoltaic Characteristicsmentioning

confidence: 97%

Section: Dipole Momentmentioning

confidence: 99%

Section: Chemical Reactivity Descriptorsmentioning

confidence: 99%

See 2 more Smart Citations

Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

Mubarik,

Shafiq,

Arunkumar

et al. 2024

J Chinese Chemical Soc

View full text Add to dashboard Cite

show abstract

“…Gaussian16 software was used to perform the theoretical calculations using the density functional theory (DFT) and time-dependent density functional theory (TDDFT) approaches. , We start by choosing the appropriate functional to reproduce the experimental data of the reference molecule (DRCN5T). The ground-state optimization of DRCN5T was performed using different exchange–correlation (XC) functionals such as the Becke-3-Lee–Yang–Parr (B3LYP) XC functional, B3LYP coupled with Grimme’s D3 atomic pairwise dispersion correction (B3LYP-GD3) to estimate noncovalent interaction, B3LYP-GD3 combined with Becke–Johnson (BJ) damping (B3LYP-GD3BJ), , B3LYP combined with the Coulomb-attenuating method (CAM-B3LYP), the M06-class functionals such as M06 and M062X, and the long-range correction functional (wB97XD) .…”

Section: Computational Methodologymentioning

confidence: 99%

Effect of Benzothiadiazole-Based π-Spacers on Fine-Tuning of Optoelectronic Properties of Oligothiophene-Core Donor Materials for Efficient Organic Solar Cells: A DFT Study

Zaier,

Martel,

Antosiewicz

2023

J. Phys. Chem. A

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Advancing optoelectronic performance of organic and perovskite photovoltaics: computational modeling of hole transport material based on end-capped dibenzocarbazole molecules

Etabti,

Fitri,

Benjelloun

et al. 2024

Res Chem Intermed

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Environmentally affable and highly efficient donor material based on cyclopentadithiophene (CPDT) framework for remarkable organic solar cells

Cited by 13 publications

References 63 publications

Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

Computational modeling of oligothiophenes‐based donor molecules to boost optoelectronic attributes of organic solar cells

Effect of Benzothiadiazole-Based π-Spacers on Fine-Tuning of Optoelectronic Properties of Oligothiophene-Core Donor Materials for Efficient Organic Solar Cells: A DFT Study

Advancing optoelectronic performance of organic and perovskite photovoltaics: computational modeling of hole transport material based on end-capped dibenzocarbazole molecules

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