Theoretical framework for achieving high <i>V</i><sub>oc</sub> in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics

Waqas, Muhammad; Hadia, N. M. A.; Shawky, Ahmed M.; Mahmood, Rana Farhat; Essid, Manel; Aloui, Zouhaier; Alatawi, Naifa S.; Iqbal, Javed; Khera, Rasheed Ahmad

doi:10.1039/d3ra00038a

Cited by 38 publications

(21 citation statements)

References 96 publications

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“…However, peaks above the positive values on the right side represent the LUMO energy. Separating each molecule’s donor and acceptor (D/A) moieties helped us examine these subunits’ effect on the FMOs …”

Section: Resultsmentioning

confidence: 99%

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

Rehman,

Hameed,

Khera

et al. 2023

ACS Omega

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In the current study, six nonfullerene small acceptor molecules were designed by end-group modification of terminal acceptors. Density functional theory calculations of all designed molecules were performed, and optoelectronic properties were computed by employing different functionals. Every constructed molecule has a significant bathochromic shift in the maximum absorption value (λ max ) except AM6. AM1−AM4 molecules represented a narrow band gap (E g ) and low excitation energy values. The AM1−AM4 and AM6 molecules have higher electron mobility. Comparing AM2 to the reference molecule reveals that AM2 has higher hole mobilities. Compared to the reference molecule, all compounds have excellent light harvesting efficiency values compared to AM1 and AM2. The natural transition orbital investigation showed that AM5 and AM6 had significant electronic transitions. The open-circuit voltage (V oc ) values of the computed molecules were calculated by combining the designed acceptor molecules with PTB7-Th. In light of the findings, it is concluded that the designed molecules can be further developed for organic solar cells (OSCs) with superior photovoltaic abilities.

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Section: Resultsmentioning

confidence: 99%

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

Rehman,

Hameed,

Khera

et al. 2023

ACS Omega

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“…Moreover, transition density matrix (TDM) analysis with the Multiwfn software 77 was carried out on all DPP‐X systems to corroborate the previous ICT analysis. The TDM technique allow the evaluation of solar cells' efficiencies by calculating charge carriers (i.e., holes and electrons), the interaction between moieties with different chemical natures (EDG or EWG), and the electronic excitation 78,79 …”

Section: Resultsmentioning

confidence: 99%

“…The TDM technique allow the evaluation of solar cells' efficiencies by calculating charge carriers (i.e., holes and electrons), the interaction between moieties with different chemical natures (EDG or EWG), and the electronic excitation. 78,79 The TDM plots of all our DPP-X systems can be seen in Figure S6 of the SI. A sample of the results obtained from this analysis is shown in Figure 4.…”

Section: Intramolecular Charge Transfer (Ict)mentioning

confidence: 99%

A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole (DPP) systems: Optoelectronic properties and intramolecular charge transfer effects

Monteiro-de-Castro

Borges

2023

J Comput Chem

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Diketopyrrolopyrrole (DPP) systems have promising applications in different organic electronic devices. In this work, we investigated the effect of 20 different substituent groups on the optoelectronic properties of DPP‐based derivatives as the donor ()‐material in an organic photovoltaic (OPV) device. For this purpose, we employed Hammett's theory (HT), which quantifies the electron‐donating or ‐withdrawing properties of a given substituent group. Machine learning (ML)‐based , , , , , , , and Hammett's constants previously determined were used. Mono‐ (DPP‐X1) and di‐functionalized (DPP‐X2) DPPs, where X is a substituent group, were investigated using density functional theory (DFT), time‐dependent DFT (TDDFT), and ab initio methods. Several properties were computed using CAM‐B3LYP and the second‐order algebraic diagrammatic construction, ADC(2), an ab initio wave function method, including the adiabatic ionization potential (), the electron affinity (), the HOMO‐LUMO gaps (), and the maximum absorption wavelengths (), the first excited state transition 1S0→ 1S1 energies () (the optical gap), and exciton binding energies. From the optoelectronic properties and employing typical acceptor systems, the power conversion efficiency (), open‐circuit voltage (), and fill factor () were predicted for a DPP‐based OPV device. These photovoltaic properties were also correlated with the machine learning (ML)‐based Hammett's constants. Overall, good correlations between all properties and the different types of constants were obtained, except for the constants, which are related to inductive effects. This scenario suggests that resonance is the main factor controlling electron donation and withdrawal effects. We found that substituent groups with large values can produce higher photovoltaic efficiencies. It was also found that electron‐withdrawing groups (EWGs) reduced and considerably compared to the unsubstituted DPP‐H. Moreover, for every decrease (increase) in the values of a given optoelectronic property of DPP‐X1 systems, a more significant decrease (increase) in the same values was observed for the DPP‐X2, thus showing that the addition of the second substituent results in a more extensive influence on all electronic properties. For the exciton binding energies, an unsupervised machine learning algorithm identified groups of substituents characterized by average values (centroids) of Hammett's constants that can drive the search for new DDP‐derived materials. Our work presents a promising approach by applying HT on molecular engineering DPP‐based molecules and other conjugated molecules for applications on organic optoelectronic devices.

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“…In contrast, the superscripts represent the charge state in which the energy of optimized cation, anion, and neutral molecules was calculated. 32…”

Section: Computational Methodologymentioning

confidence: 99%

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high V_OC and improved charge mobility towards enhanced photovoltaic applications

Zubair,

Mahmood,

Waqas

et al. 2023

RSC Adv.

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Theoretical framework for achieving high V_oc in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics

Abstract: Non-fused ring-based OSCs are an excellent choice, which is attributed to their low cost and flexibility in applications.

Cited by 38 publications

References 96 publications

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole (DPP) systems: Optoelectronic properties and intramolecular charge transfer effects

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high V_OC and improved charge mobility towards enhanced photovoltaic applications

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Theoretical framework for achieving high Voc in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics

Abstract: Non-fused ring-based OSCs are an excellent choice, which is attributed to their low cost and flexibility in applications.

Cited by 38 publications

References 96 publications

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

High-Efficiency and Low-Energy-Loss Organic Solar Cells Enabled by Tuning the End Group Modification of the Terthiophene-Based Acceptor Molecules to Enhance Photovoltaic Properties

A Hammett's analysis of the substituent effect in functionalized diketopyrrolopyrrole (DPP) systems: Optoelectronic properties and intramolecular charge transfer effects

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high VOC and improved charge mobility towards enhanced photovoltaic applications

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Theoretical framework for achieving high V_oc in non-fused non-fullerene terthiophene-based end-capped modified derivatives for potential applications in organic photovoltaics

Effect of tailoring π-linkers with extended conjugation on the SJ-IC molecule for achieving high V_OC and improved charge mobility towards enhanced photovoltaic applications