Quantum Modification of Indacenodithieno[3,2-<i>b</i>]thiophene-Based Non-fullerene Acceptor Molecules for Organic Solar Cells of High Efficiency

Aloufi, Fahed A.; Halawani, Riyadh F.; Jamoussi, Bassem; Hajri, Amira K.; Zahi, Nesrine

doi:10.1021/acsomega.2c07975

Cited by 5 publications

(1 citation statement)

References 83 publications

(113 reference statements)

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“…The V oc represents the maximum voltage generated by a solar device when applied current is 0. Various factors such as: charge transfer, temperature of photovoltaic device, and light intensity significantly influence V oc 50 . When the highest voltage is achieved, HOMO of donor material couples with LUMO of acceptor substance.…”

Section: Open Circuit Voltage ( V Oc ...mentioning

confidence: 99%

Exploration of the synergistic effect of chrysene-based core and benzothiophene acceptors on photovoltaic properties of organic solar cells

Shafiq,

Kousar,

Rasool

et al. 2024

Sci Rep

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To improve the efficacy of organic solar cells (OSCs), novel small acceptor molecules (CTD1–CTD7) were designed by modification at the terminal acceptors of reference compound CTR. The optoelectronic properties of the investigated compounds (CTD1–CTD7) were accomplished by employing density functional theory (DFT) in combination with time-dependent density functional theory (TD-DFT). The M06 functional along with a 6-311G(d,p) basis set was utilized for calculating various parameters such as: frontier molecular orbitals (FMO), absorption maxima (λmax), binding energy (Eb), transition density matrix (TDM), density of states (DOS), and open circuit voltage (Voc) of entitled chromophores. A red shift in the absorption spectra of all designed chromophores (CTD1–CTD7) was observed as compared to CTR, accompanied by low excitation energy. Particularly, CTD4 was characterized by the highest λmax value of 685.791 nm and the lowest transition energy value of 1.801 eV which might be ascribed to the robust electron-withdrawing end-capped acceptor group. The observed reduced binding energy (Eb) was linked to an elevated rate of exciton dissociation and substantial charge transfer from central core in HOMO towards terminal acceptors in LUMO. These results were further supported by the outcomes from TDM and DOS analyses. Among all entitled chromophores, CTD4 exhibited bathochromic shift (685.791 nm), minimum HOMO/LUMO band gap of 2.347 eV with greater CT. Thus, it can be concluded that by employing molecular engineering with efficient acceptor moieties, the efficiency of photovoltaic materials could be improved.

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Section: Open Circuit Voltage ( V Oc ...mentioning

confidence: 99%

Exploration of the synergistic effect of chrysene-based core and benzothiophene acceptors on photovoltaic properties of organic solar cells

Shafiq,

Kousar,

Rasool

et al. 2024

Sci Rep

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Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors

Raza,

Ans,

Khera

et al. 2024

J Mol Model

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In this study, the end-capped engineering is carried out on DBT-4F (R) by modifying terminal acceptors to improve optoelectronic and photovoltaic attributes. Seven molecules (AD1-AD7) are modeled using different push-pull acceptors. DFT/B3LYP/6-31G along with its time-dependent approach (TD-DFT) are on a payroll to investigate ground state geometries, absorption maxima (max), energy gap (Eg), excitation energy (Ex), internal reorganization energy, light harvesting efficiency (LHE), dielectric constant, open circuit voltage (VOC), fill factor (FF), etc. of OSCs.AD1 displayed the lowest band gap (1.76 eV), highest max (876 nm), lowest Ex (1.41 eV), and lowest binding energy (0.21 eV). Among various calculated parameters, all of the sketched molecules demonstrated greater dielectric constant when compared to R. The highest dielectric constant was exhibited by AD3 (56.26). AD5 exhibited maximum LHE (0.9980). Lower reorganization energies demonstrated improved charge mobility. AD5 and AD7 (1.63 and 1.68 eV) have higher values of VOC than R (1.51 eV). All novel molecules having outperforming attributes will be better candidates to enhance the efficacy of OSCs for future use.

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Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics

Kacimi,

Ali,

Azaid

et al. 2024

Computational and Theoretical Chemistry

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Quantum Modification of Indacenodithieno[3,2-b]thiophene-Based Non-fullerene Acceptor Molecules for Organic Solar Cells of High Efficiency

Cited by 5 publications

References 83 publications

Exploration of the synergistic effect of chrysene-based core and benzothiophene acceptors on photovoltaic properties of organic solar cells

Exploration of the synergistic effect of chrysene-based core and benzothiophene acceptors on photovoltaic properties of organic solar cells

Designing efficient materials for high-performance of non-fullerene organic solar cells through side-chain engineering on DBT-4F derivatives by non-fused-ring electron acceptors

Quantum chemical study of symmetricalnon-fullerene acceptor chromophores for organic photovoltaics

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