Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

Rasool, Alvina; Zahid, Saba; Ans, Muhammad; Muhammad, Shabbir; Ayub, Khurshid; Iqbal, Javed

doi:10.1021/acsomega.1c05504

Cited by 56 publications

(27 citation statements)

References 66 publications

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“…Extent of charge carrier transit characteristics is most likely to be done using reorganization energy (RE), measured in eV. 57,58 The internal and the external RE are the two forms of reorganization energies required by a molecule. Internal reorganization energy informs about the variation in internal geometry of a molecule upon charge dispersal.…”

Section: Reorganizational Energy (Re)mentioning

confidence: 99%

Designing dibenzosilole core based, A₂–π–A₁–π–D–π–A₁–π–A₂type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

et al. 2022

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Section: Reorganizational Energy (Re)mentioning

confidence: 99%

Designing dibenzosilole core based, A₂–π–A₁–π–D–π–A₁–π–A₂type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

et al. 2022

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“…V OC is basically that maximum amount of current, which is produced when the externally applied voltage is zero. 41 Variables such as the donor’s HOMO and acceptor’s LUMO are scaled up. V OC is estimated with the selected MPW1PW91 functional.…”

Section: Results and Discussionmentioning

confidence: 99%

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

et al. 2022

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Small-molecule (SM)-based organic solar cells (OSCs) have dominated the photovoltaic industry on account of their efficient optical and electronic properties. This quantum mechanical study addresses a DFT study of pentacyclic aromatic bislactam (PCL)-based small molecules for extremely proficient OSCs. Five novel small molecules ( PCLM1–PCLM5 ) retaining the A−π–A−π–D−π–A−π–A arrangement were fabricated from the reference PCLR . At the MPW1PW91/6-31G** level of theory, detailed profiling of these novel molecules was performed by accurately following DFT, along with the time-dependent density functional theory (TD-DFT) hypothetical simulations to analyze the UV–visible absorption (λ max ), light-harvesting efficiency (LHE), dipole moment (μ), fill factor (FF), open-circuit voltage ( V OC ), power conversion efficiency (PCE), frontier molecular orbitals (FMOs), binding energy ( E b ), density of states (DOS), electrostatic potential (ESP), and transition density matrix (TDM) plots. Alteration of peripheral acceptors in all of the molecular structures drastically modified their charge-transfer properties, such as a strong light-harvesting capability in the range of 0.9993–0.9998, reduced exciton E b (from 0.34 to 0.39 eV), a reduced bandgap ( E g ) in the range of 1.66–1.99 eV, an elevated λ max (775–959 nm) along with a higher μ in the solvent phase (1.934–7.865 D) when studied in comparison with PCLR , possessing an LHE of 0.9986, an E b of 0.40, an E g 2.27 eV, λ max at 662 nm, and a μ of 0.628 D. The FMO analysis revealed the uniform dispersal of charge density entirely along the highest occupied (HOMO) and lowest unoccupied (LUMO) molecular orbitals in newly constructed moieties. Electron as well as hole mobility rates, V OC , FF, and PCE of all novel molecules (PCLM1–PCLM5) were higher as compared with those of PCLR , ultimately making them exceptional candidates for solar devices. Focusing on the outcomes, terminal acceptor modification was found to be a suitable method for the development of highly tuned OSCs in the future.

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“…Acceptors with higher transfer integral generally shows higher charge mobility. [ 42–44 ] Transfer integral is calculated using following equation [ 45,46 ] :

t_{e} goodbreak= \frac{1}{2} ((), E_{L + 1} goodbreak- E_{L}) \Rightarrow

Here, L is LUMO. Small molecule acceptors with halogen at terminal building block have showed higher transfer integral.…”

Section: Resultsmentioning

confidence: 99%

“…Acceptors with higher transfer integral generally shows higher charge mobility. [42][43][44] Transfer integral is calculated using following equation [45,46] :…”

Section: Reorganization Energy and Transfer Integralmentioning

confidence: 99%

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

Alwadai

Elqahtani

Khan

et al. 2022

J of Physical Organic Chem

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Indeed, structural and electronic behavior of organic semiconductors control their performance for organic solar cells. To attain the higher performance a deeper understanding of materials is required. Here, multi-scale computational modeling is used to study the effect of structural variation on the halogen substitution. Quantum chemical calculations, molecular dynamics simulations and machine learning are used. Halogens are introduced at the terminal position of electron-acceptors and their electronic properties are further examined. Quantum chemical analysis has shown that fluorinated and chlorinated acceptors have lower exciton binding energy, higher transfer integral, and lower reorganization energy; suggesting that these acceptors are better than others. Moreover, the power conversion efficiency of newly designed acceptor materials is also predicted through already trained machine learning models. Fluorinated and chlorinated acceptors showed higher PCE, but the difference is not very large as compared with other acceptors. Further, the mixing behavior of the designed acceptors with the polymer donor PBDB-T is investigated using the Florgy-Huggins parameter. The molecular packing of donor and acceptor molecules is studied using radial distribution function. Fluorinated and chlorinated acceptors showed lower Florgy-Huggins parameter and free energy of mixing. We believe that multiscale modeling has the potential to explore various electronic and photovoltaic aspects of organic semiconductors even before synthesis.

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Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

Cited by 56 publications

References 66 publications

Designing dibenzosilole core based, A₂–π–A₁–π–D–π–A₁–π–A₂type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

Designing dibenzosilole core based, A₂–π–A₁–π–D–π–A₁–π–A₂type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

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Bithieno Thiophene-Based Small Molecules for Application as Donor Materials for Organic Solar Cells and Hole Transport Materials for Perovskite Solar Cells

Cited by 56 publications

References 66 publications

Designing dibenzosilole core based, A2–π–A1–π–D–π–A1–π–A2type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

Designing dibenzosilole core based, A2–π–A1–π–D–π–A1–π–A2type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

Molecular Modeling of Pentacyclic Aromatic Bislactam-Based Small Donor Molecules by Altering Auxiliary End-Capped Acceptors to Elevate the Photovoltaic Attributes of Organic Solar Cells

Impact of halogens on electronic and photovoltaic properties of organic semiconductors: A multiscale computational modeling

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Designing dibenzosilole core based, A₂–π–A₁–π–D–π–A₁–π–A₂type donor molecules for promising photovoltaic parameters in organic photovoltaic cells

Designing dibenzosilole core based, A₂–π–A₁–π–D–π–A₁–π–A₂type donor molecules for promising photovoltaic parameters in organic photovoltaic cells