Depicting the role of end-capped acceptors to amplify the photovoltaic properties of benzothiadiazole core-based molecules for high-performance organic solar cell applications

Rashid, Ehsan Ullah; Iqbal, Javed; Mehmood, Rana Farhat; El‐Badry, Yaser A.; Akram, Sahar Javaid; Khera, Rasheed Ahmad

doi:10.1016/j.comptc.2022.113669

Cited by 15 publications

(8 citation statements)

References 70 publications

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“…Reorganization energy also has a prominent effect on the efficiency of OSCs. It helps analyze the extent of the charge carrier’s mobility in the molecules . Charge carrier movement (electron and hole mobility) has an inverse relationship to the RE of a molecule.…”

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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“…The efficient excited state properties of the organic chromophores are quite essential in amplifying the light harvesting and absorption properties of the corresponding organic photovoltaic cells (PVs). 37 In this aspect, the excited state features of all of the modeled molecules and TPR were computed in both the gaseous state and the chloroform (CF) medium. In Tables 5 and 6 , the absorption maxima (λ max ), first excitation energies, dipole moment, and interaction coefficient of all of the studied molecules taken using the B3LYP/D3/6-31G(d,p) level of theory are compiled for CF and gaseous medium, respectively.…”

Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Designing of Thiophene [3, 2-b] Pyrrole Ring-Based NFAs for High-Performance Electron Transport Materials: A DFT Study

et al. 2023

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Among the blended components of a photoactive layer in organic photovoltaic (OPV) cells, the acceptor is of high importance. This importance is attributed to its increased ability to withdraw electrons toward itself for their effective transport toward the respective electrode. In this research work, seven new nonfullerene acceptors were designed for their possible utilization in the OPVs. These molecules were designed through side-chain engineering of the PTBTP-4F molecule, with its fused pyrrole ringbased donor core and different strongly electron-withdrawing acceptors. To elucidate their effectiveness, the band gaps, absorption characteristics, chemical reactivity indices, and photovoltaic parameters of all of the architecture molecules were compared with the reference. Through various computational software, transition density matrices, graphs of absorption, and density of states were also plotted for these molecules. From some chemical reactivity indices and electron mobility values, it was proposed that our newly designed molecules could be better electrontransporting materials than the reference. Among all, TP1, due to its most stabilized frontier molecular orbitals, lowest band gap and excitation energies, highest absorption maxima in both the solvent and gas medium, least hardness, highest ionization potential, superior electron affinity, lowest electron reorganization energy, as well as highest rate constant of charge hopping, seemed to be the best molecule in terms of its electron-withdrawing abilities in the photoactive layer blend. In addition, in terms of all of the photovoltaic parameters, TP4−TP7 was perceived to be better suited in comparison to TPR. Thus, all our suggested molecules could act as superior acceptors to TPR.

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“…Molecular geometry has a significant impact on optical and electrical characteristics. 43 Consequently, all of the compounds were optimized in their ground state, and the bond length and dihedral angle were approximated to explain the differences brought about by the incorporation of various π-bridges between the core and acceptor of the DF-R molecule. The calculated bond lengths and dihedral angles of studied molecules are summarized in Table 1.…”

Section: Computational Methodologymentioning

confidence: 99%

Approach toward Low Energy Loss in Symmetrical Nonfullerene Acceptor Molecules Inspired by Insertion of Different π-Spacers for Developing Efficient Organic Solar Cells

Rehman,

Waqas,

Imran

et al. 2023

ACS Omega

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In this quantum approach, by adding bridge/π-spacer fragments between the donor and acceptor parts of a newly constructed DF-PCIC (A–D–A type) molecule, it is the aim to improve the photovoltaic characteristics of organic solar cells (OSCs). After π-spacer insertion into the reference molecule (DF-R), six new molecules (DF-M1 to DF-M6) were designed. The optoelectronic attributes of newly inspected molecules were theoretically calculated using MPW1PW91/6-31G(d,p) level of theory. All newly proposed molecules possessed a lower band gap (E g), a higher value of absorption, lower reorganization energy, greater dipole moment, and lower energies of excitations than the DF-R molecule. The frontier molecular orbital study proclaimed that the DF-M1 molecule has the lowest band gap of 1.62 eV in comparison to the 2.41 eV value of DF-R. Absorption properties represented that DF-M1 and DF-M2 molecules show the highest absorption values of up to 1006 and 1004 nm, respectively, in the near-infrared region. Regarding the reorganization energy, DF-M2 has the lowest value of λe (0.0683896 eV) and the lowest value of λh (0.1566471 eV). DF-M2 and DF-M5 manifested greater dipole moments with the values of 5.514665 and 7.143434 D, respectively. The open circuit voltage (V OC) of all the acceptors was calculated with J61, a donor complex. DF-M4 and DF-M6 molecules showed higher values of V OC and fill factor than the DF-R molecule. Based on the given results, it was supposed that all the newly presented molecules might prove themselves to be better than the reference and thus might be of great interest to experimentalists. Thus, they are suggested to be used to develop proficient OSC devices with improved photovoltaic prospects in the near future.

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Depicting the role of end-capped acceptors to amplify the photovoltaic properties of benzothiadiazole core-based molecules for high-performance organic solar cell applications

Cited by 15 publications

References 70 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

Designing of Thiophene [3, 2-b] Pyrrole Ring-Based NFAs for High-Performance Electron Transport Materials: A DFT Study

Approach toward Low Energy Loss in Symmetrical Nonfullerene Acceptor Molecules Inspired by Insertion of Different π-Spacers for Developing Efficient Organic Solar Cells

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