Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells

Khan, Muhammad Usman; Khalid, Muhammad; Arshad, Muhammad Nadeem; Khan, Muhammad Naeem; Usman, Muhammad; Ali, Akbar; Saifullah, Bullo

doi:10.1021/acsomega.0c02766

Cited by 62 publications

(30 citation statements)

References 73 publications

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“…In this context, Y6 molecular design is also interesting for 3D design opening up pathways for charge transport in multiple directions influenced by packing motifs. [ 285 ] This characteristic is particularly evident in the emerging families of 3D conjugated NFA such as the star‐shaped oligomers, [ 286–288 ] where the molecular geometry can be finely tailored by the choice of specific conjugated arms to control twisting [ 288 ] and with several examples showing promising thermal stability. [ 286 ] In this aspect, a promising direction for investigation is the role of 3D transport in enhancing charge separation and making OSCs more robust toward degradation processes.…”

Section: Key Challengesmentioning

confidence: 99%

Recent Progress and Challenges toward Highly Stable Nonfullerene Acceptor‐Based Organic Solar Cells

Wang

Lee

Hou

et al. 2020

Advanced Energy Materials

172

178

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Organic solar cells (OSCs) based on nonfullerene acceptors (NFAs) have made significant breakthrough in their device performance, now achieving a power conversion efficiency of ≈18% for single junction devices, driven by the rapid development in their molecular design and device engineering in recent years. However, achieving long‐term stability remains a major challenge to overcome for their commercialization, due in large part to the current lack of understanding of their degradation mechanisms as well as the design rules for enhancing their stability. In this review, the recent progress in understanding the degradation mechanisms and enhancing the stability of high performance NFA‐based OSCs is a specific focus. First, an overview of the recent advances in the molecular design and device engineering of several classes of high performance NFA‐based OSCs for various targeted applications is provided, before presenting a critical review of the different degradation mechanisms identified through photochemical‐, photo‐, and morphological degradation pathways. Potential strategies to address these degradation mechanisms for further stability enhancement, from molecular design, interfacial engineering, and morphology control perspectives, are also discussed. Finally, an outlook is given highlighting the remaining key challenges toward achieving the long‐term stability of NFA‐OSCs.

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Section: Key Challengesmentioning

confidence: 99%

Recent Progress and Challenges toward Highly Stable Nonfullerene Acceptor‐Based Organic Solar Cells

Wang

Lee

Hou

et al. 2020

Advanced Energy Materials

172

178

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“…Reorganization energy offers vital contribution in the determination of solar cell efficiency characterizing the electron The following eqs 1 and 2 help to calculate the reorganization energies for electron and hole mobility. 45,46…”

Section: ■ Computational Proceduresmentioning

confidence: 99%

“…The following eqs and help to calculate the reorganization energies for electron and hole mobility. , where E + 0 and E – 0 denote the neutral molecule energies in the cation and anion state, respectively. Upon optimization of cations and anions, we obtain E – and E + , which designate the energies of the cation and anion, respectively.…”

Section: Computational Proceduresmentioning

confidence: 99%

Novel W-Shaped Oxygen Heterocycle-Fused Fluorene-Based Non-Fullerene Acceptors: First Theoretical Framework for Designing Environment-Friendly Organic Solar Cells

et al. 2021

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The increasing demand of energy has expedited the research on developing low-cost and environment-friendly organic solar cells (EFOSCs). The commercial application of non-fullerene-fused ring electron acceptors (FREAs) having the 1,1-dicyanomethylene-3-indanone (IC) end group is limited due to the presence of two highly toxic −CN groups. This research projects the first theoretical design and exploration of environmentfriendly groups transforming promising end-capped electron acceptor molecules for high-performance environment-friendly organic solar cells. For the first time, we developed FCO-based (acceptor−donor−acceptor (A− D−A)) type, novel W-shaped environment-friendly electron acceptor molecules (W1−W6) by modifying the toxic −CN group of FCO (reference synthesized molecule R) with three nontoxic electron-withdrawing (−CF 3 , −SO 3 H, −NO 2 ) groups. Frontier molecular orbital (FMO) analysis, density of state (DOS) graphs, electron and hole reorganization energy (λ e , λ h ), open-circuit voltage (V oc ), transition energy, transition density matrix (TDM) analysis, and exciton-binding energy values of W1−W6 are computed and compared with those of the recently synthesized highly efficient FCO molecule. Results suggest that the photovoltaic, photophysical, and electronic properties of designed molecules W1−W6 are better than those of R. All developed molecules, especially W6, proved to be the preferable optoelectronic material for EFOSCs owing to their low-energy band gap (2.136 eV), highest λ max values of 709.25 and 792.08 nm in gas and chloroform, respectively, with lowest transition energy (1.75 eV), lowest electron mobility (λ e = 0.007657 E h ) and hole mobility (λ h = 0.006385 E h ), lowest binding energy (E b = 0.072 eV), and 1.743 V value for open-circuit voltage (V oc ) as compared to reference R as well as other developed molecules. Charge transfer analysis among the W6:PM6 blend proved the superposition of orbitals and successful transfer of charge from the highest occupied molecular orbital (HOMO) (PM6) to the lowest unoccupied molecular orbital (LUMO) (W6). Thus, the developed molecules (W1−W6) depicting outstanding optoelectronic properties are recommended as the best nontoxic alternative materials for developing efficient and environmentfriendly organic solar cells.

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“…Various reports are also available in literature in which MPW1PW91 functional is successfully used to explore the optoelectronic properties of solar cell. [25][26][27][28][29] Reorganization energy of molecules was calculated by computed them atMPW1PW91 with 6-31G(d,p) basis set. Main components of reorganization energy are external (λ ext ) and internal (λ int ) reorganization energies.…”

Section: Computational Detailsmentioning

confidence: 99%

“…Various reports are also available in literature in which MPW1PW91 functional is successfully used to explore the optoelectronic properties of solar cell. [ 25–29 ]…”

Section: Computational Detailsmentioning

confidence: 99%

Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells

Mehboob

Hussain

Khan

et al. 2021

J of Physical Organic Chem

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End-capped acceptors modification of fused ring electron acceptors (FREAs) is an attractive strategy to boost the optoelectronic and photovoltaic properties of the materials. FREAs are also proven beneficial due to their tremendous applications in organic solar cells (OSCs). Among fused-ring electronic species, small fullerene-free FREAs have already been drawn more attention due to their near-infrared sensitivity and constantly increasing efficiencies. Therefore, we have designed six new FREAs (K1-K6) having selenophene as π-bridge in between the central alkylated indaceno[1,2-b:5,6b]dithiophene (IDT) unit after the incorporations of various end-capped acceptors on to the recently synthesized IDT2SeC2C4-4F molecule. Structural-property relationship and photophysical and photovoltaic properties of newly designed molecules are studied with the help of density functional theory (DFT) and time-dependent DFT (TD-DFT). Certain critical specifications like frontier molecular orbitals (FMOs) alignment, density of states (DOS), absorption maxima, excitation energy, binding energy (BE) along with transition density matrix (TDM), and the specifically estimated reorganizational energy values of electron and hole and the open circuit voltages of newly designed molecules are computed and compared with reference molecule. Generally, a red-shifting absorption behavior of FREAs is considered the most important reason for their high efficiencies in OSCs. Our novel designed molecules exhibit red shift in absorption spectrum. Similarly, low excitation and binding energies of designed molecules offer improved power conversion efficiencies (PCEs) with highest possible charge photocurrent density (J sc ) in OSCs devices. Furthermore, study of PTB7-Th/K1 complex is also done in order to examine charge transfer between within complex. By introducing the efficient end-capped acceptor moieties in reference molecule, enhancement in charge mobilities is noted. The large open circuit voltage, low reorganizational energies, narrower highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) energy gap, lower binding and excitation energies, and

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Designing Star-Shaped Subphthalocyanine-Based Acceptor Materials with Promising Photovoltaic Parameters for Non-fullerene Solar Cells

Cited by 62 publications

References 73 publications

Recent Progress and Challenges toward Highly Stable Nonfullerene Acceptor‐Based Organic Solar Cells

Recent Progress and Challenges toward Highly Stable Nonfullerene Acceptor‐Based Organic Solar Cells

Novel W-Shaped Oxygen Heterocycle-Fused Fluorene-Based Non-Fullerene Acceptors: First Theoretical Framework for Designing Environment-Friendly Organic Solar Cells

Quantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells

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