Intrinsic influence of selenium substitution in thiophene and benzo-2,1,3-thiadiazole on the electronic structure, excited states and photovoltaic performances evaluated using theoretical calculations

Cao, Mei; Wang, Lei; Gao, Huanhuan; Jiang, Hao; Song, Haiyang

doi:10.1039/d2nj04490k

Cited by 9 publications

(8 citation statements)

References 70 publications

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“…Therefore, the lower RE value of a molecule can acquire higher electron (λ – ) and hole (λ + ) mobility. The geometrical structure of cations and anions is one of several properties that might influence the RE . The calculated RE values of all the analyzed molecules are displayed in Table .…”

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 B3LYP/def2‐TZVP level was employed to evaluate properties related to single‐point energy 39 . Building upon previous work on functional testing (Figure S4 and Table S2), the absorption spectra and fundamental properties of the excited states were investigated using the PBE0 functional and def2‐TZVP basis sets within the framework of TD‐DFT 40–42 . There will be 30 single transition electron excited states calculated here.…”

Section: Methodsmentioning

confidence: 99%

“…39 Building upon previous work on functional testing (Figure S4 and Table S2), the absorption spectra and fundamental properties of the excited states were investigated using the PBE0 functional and def2-TZVP basis sets within the framework of TD-DFT. [40][41][42] There will be 30 single transition electron excited states calculated here. And the analysis of both optical properties and ESP was done using the Multiwfn 3.8 software.…”

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confidence: 99%

Alkoxy substitution on simple non‐fused electron acceptors for tuning the photoelectric properties of organic solar cells

Wang,

Cao,

Wang

et al. 2023

Int J of Quantum Chemistry

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In order to identify high‐performance non‐fused ring electron acceptors for bulk heterojunction (BHJ) solar cells, six structurally diverse molecules are designed and categorized into two series. The first series is anchored by R1 as the reference molecule, featured fixed BDT, IC‐2F end groups and modified π bridges. The second series is anchored by R2 as the reference molecule, incorporated a terminal IC‐2F and a central core modified with EDOT bridge. The electronic structure and photoelectric properties of all acceptor molecules were investigated using density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT). Charge transfer matrix (CTM), Density of states (DOS) and Reorganization energy (RE) etc. were analyzed to provide fundamental knowledge on charge transport and electronic excitation. Among the studied molecules, W2 exhibited a smaller energy gap (1.74 eV) compared to the other molecules, effectively transferring its electron from HOMO to LUMO. At the same time, the W2 molecule has excellent Voc and FF. Furthermore, W2 displayed the largest λmax redshift compared to R1. Although W3 had a smaller value of λh, the comprehensive photovoltaic parameters of W2 were more excellent. The research results not only demonstrated the feasibility of introducing different alkoxy groups to alter the structure of the π bridge and central core is a feasible method for constructing high‐performance NFREAs, but also highlighted that BDT cores combined with EDOT bridges are among the most promising small molecule acceptors (SMAs) that could be considered as reasonable candidates for synthesis and incorporation into organic solar cells. The results of this study are expected to provide seminal ideas for the design of high‐performance non‐fullerene acceptors.

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“…Furthermore, B3LYP/6-31G * was used to calculate the correlation properties of the donor PBDB-TF single point energy. The D3 version of Grimme's dispersion with Becke-Johnson damping is used for DFT dispersion correction [51].…”

Section: Computational Details and Theoretical Backgroundmentioning

confidence: 99%

Study on the mechanism of oxygen atom-related non-covalent interactions on the structure of non-fused ring acceptor molecules and their optoelectronic properties

Wang,

Gao

et al. 2024

Electron. Struct.

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Non-covalent interactions play a crucial role in regulating the molecular conformation and optoelectronic properties of the acceptor. In this paper, hydroxyl groups of different positions and numbers are inserted on the original non-fused ring acceptor molecule W0. Thus, eight novel molecules were designed. Density functional theory (DFT) and time-dependent density functional theory (TD-DFT) are used to investigate the mechanisms of non-covalent interactions between S…O on the molecular conformation, electronic structure and its optoelectronic properties. The existence of intramolecular S…O non-covalent interactions was demonstrated by the AIM topological analysis and RDG isosurface visualization. The study of the molecular conformational planarity revealed that the introduction of unilateral groups can optimize the homolateral planarity. As the number of hydroxyl insertions increases, the twisting of the two thiophene units within the central core intensifies. This also leads to an impact on the internal planarity of the central core. The electrostatic potential (ESP) analysis showed that the asymmetric hydroxyl modification increased the dipole moment and may be more beneficial for electron transfer. The larger the dipole moment, the more negative the ESP. Theoretical results show that the introduction of hydroxyl groups is significantly superior in terms of light absorption, dipole moment and exciton binding energy as well as excitation energy. As the number of hydroxyl groups increases, they show more potential in increasing the excitation energy and light absorption and decreasing the exciton binding energy. This study provides new insights into the design and development of high-performance non-fused ring acceptors.

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Intrinsic influence of selenium substitution in thiophene and benzo-2,1,3-thiadiazole on the electronic structure, excited states and photovoltaic performances evaluated using theoretical calculations

Abstract: In organic solar cells (OSCs), non-fullerene acceptors (NFAs) are of great significance than the traditional fullerene-based acceptor molecules. Based on the milestone NFA Y6, five new A-D-A'-D-A type NFAs by...

Cited by 9 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

Alkoxy substitution on simple non‐fused electron acceptors for tuning the photoelectric properties of organic solar cells

Study on the mechanism of oxygen atom-related non-covalent interactions on the structure of non-fused ring acceptor molecules and their optoelectronic properties

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