Effects of π-bridge units on the properties of donor-π-acceptor type benzodithiophene-thienothiophene based polymers for organic solar cells

Shavez, Mohd; Panda, Aditya N.

doi:10.1016/j.cplett.2020.137810

Cited by 8 publications

(8 citation statements)

References 58 publications

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“…Due to various aforementioned advantages, thieno[3,2-b]thiophene is widely used in basic building block of small organic molecules that are used in OPV devices. [22,23] Many reports are present in literature in which thieno [3,2-b]thiophene was efficiently utilized like Zhang et al [24] who used thieno [3,2-b]thiophene for OPV that not only enhances the mobility of charges but also proves long pathway for charge traveling with high PCE. Similarly, Kim et al [25] and Shim et al [26] reported vacuum-processed ternary organic solar cells (TOSCs) in which they made a blend by using donor materials with C 70 polymer that provided 8.02% PCE.…”

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confidence: 99%

Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells

Janjua

2021

Energy Tech

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Organic photovoltaic (OPV) has become an interesting field for modern area of research due to ever green advantages like easy processing, tunable energy level, and low depletion of solar light. [1][2][3] It is also getting attention of researchers because it uses clean and neat unlimited solar light. [4,5] In past decade, the use of solar devices, i.e., silicon-based solar cells had many disadvantages as compared with modern area of OPVs due to high cost, low flexibility, and low working of active layers. [6,7] To date, highly efficient solar device (18.22% power conversion efficiency [PCE]) was developed by Liu et al. in lab using donor polymer D18 with Y6 acceptor fullerene-free acceptor. [8] Nowadays, the scientists are involved to explore the advantages of OPVs (as compared with silicon-based solar cells) and mechanisms that are used to amplify the PCE and to prolong the average life time of the device. [9][10][11] To explore the step for enhancing the average life time of OPV devices is very important because it is directly linked with commercial benefits. [12] In addition to these advantages, modern area researchers are busy to develop new active layer materials which enhance the PCEs of OPV devices. [13][14][15] On the basis of active layer materials, solar cells are divided into two main classes, one is polymer solar cells and the other is small-molecule-based organic solar cell (OSC). [16] Among these solar cells, small molecule-based OSCs (SMOSCs) are commonly used due to their increased efficiencies. [17,18] In SMOSCs, conjugate materials proved to be very successful because they enhance the pathway for traveling the charge density and also enhance the PCE. [19,20] In conjugated aromatic systems, thienothiophene derivatives are superb candidates for OPV due to planarity and high mobility of charges. [21] For large light-harvesting capability, certain parameters are considered like bathochromic shifting in absorption spectra, perfect π-skeleton of designed molecules, and high planarity. All these things are present in one isomer of TT named as thieno [3,2-b]thiophene. Due to various aforementioned advantages, thieno[3,2-b]thiophene is widely used in basic building block of small organic molecules that are used in OPV devices. [22,23] Many reports are present in literature in which thieno [3,2-b]thiophene was efficiently utilized like Zhang et al. [24] who used thieno [3,2-b]thiophene for OPV that not only enhances the mobility of charges but also proves long pathway for charge traveling with high PCE. Similarly, Kim et al. [25] and Shim et al. [26] reported vacuum-processed ternary organic solar cells (TOSCs) in which they made a blend by using donor materials with C 70 polymer that provided 8.02% PCE. Recently, Su et al. [27] reported D-π-A-type molecules using thieno [3,2-b]thiophene moiety in structural designing. The resultant molecules proved to be very beneficial as they provide high natural stability, planarity, and visible-light-harvesting. So, using efficient donor-π-acceptor skeleton, two modu...

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confidence: 99%

Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells

Janjua

2021

Energy Tech

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“…Our group has been interested in understanding the effects of substitutions on the donor units in OSCs. [16,48] Keeping in mind that halogen substitution has a large effect on the optoelectronic and photovoltaic properties as discussed in previous paragraph, we have modified A1, A5 and A9 systems by substituting one hydrogen atom in each thiophene ring on the lateral side chains of the BDT donor unit by either a fluorine or a chlorine or a bromine atom. Hence, each of the above three molecules produce three new molecules and we denote those as A2-A4, A6-A9, and A10-A12, respectively.…”

Section: Introductionmentioning

confidence: 99%

Halogenation of the Side Chains in Donor‐Acceptor Based Small Molecules for Photovoltaic Applications: Energetics and Charge‐Transfer Properties from DFT/TDDFT Studies

2021

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Incorporation of halogen atoms in conjugated polymer and small molecule (SM) based donors has been a practical approach to improve the efficiency of devices. In this report, we present a comprehensive study on the effects of halogenation of the side chains of three SM donors on the structural, optoelectronic, and charge-transfer properties of donors and donor/PC 61 BM blends. Starting with experimentally prepared three novel SM donors with three different lateral side chains, we have computationally designed three halogenated donor SMs for each of those three SMs. Properties such as HOMO/ LUMO energies, open-circuit voltages, and charge transfer/ recombination rates are calculated. Halogenated systems have deeper HOMO values than parent systems, and as a result, larger open-circuit voltages are obtained for these new systems. In the halogenated systems, rates of charge-transfer and charge-recombination are larger and smaller, respectively, than in the parent systems. All these indicate better photovoltaic performances of these halogenated SM-based devices.

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“…Among various molecular design strategies, donor and acceptor material selection, side-chain incorporation, halogenation, etc. are usually adopted. ,,− In recent times, random polymers have provided another route for molecular design. Common D–A alternating copolymers have a fixed 1:1 ratio of donors and acceptors.…”

Section: Introductionmentioning

confidence: 99%

“…Typically, small conjugated aromatic rings such as furan, pyrrole, thiophene, thienothiophene, selenophene, thiazole, or benzodithiazole are used. Many experimental and computational studies have shown that added π bridges have resulted in increased PCE values. ,,,− It is worth mentioning that types of π bridges, whether electron donor or deficient types, have also been shown to play different roles in design of organic layers. He and co-workers designed a device with BDT and acceptor BDD and reported a PCE of only 1.51%.…”

Section: Introductionmentioning

confidence: 99%

“…But there is still a lack of coherent examination of π bridge insertion on the random copolymers. We have been interested in understanding the effects of modifications of donor copolymer, in particular the BDT based units, on the photophysical properties. , In the present work, we focus on the effect of π bridges in the random binary polymer donors. Our aim is manifold: to examine the effect of insertion of strong and weak electron donor π bridges on the (a) binding energies of polymer donors with non-fullerene acceptor, (b) optoelectronic properties, (c) exciton binding energies, and (d) charge transfer and charge recombination processes.…”

Section: Introductionmentioning

confidence: 99%

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Assessing Effects of Different π bridges on Properties of Random Benzodithiophene-thienothiophene Donor and Non-fullerene Acceptor Based Active Layer

Shavez

Panda

2021

J. Phys. Chem. A

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This report presents the effect of insertion of four different π bridges, furan, thienothiophene, thiophene, and thiazole, into a random benzodithiophene (BDT)-fluorinated-thienothiophene (TT-F) based donor. Starting from a structure of synthesized donor (D)–acceptor (A) random copolymer with 3:1 ratio, we have designed four D−π–A systems with four different π bridges. Structural, optoelectronic, and charge transport/transfer properties of these donors and donor/NDI (NDI = poly[N,N′-bis(2-hexyldecyl)-naphthalene-1,4,5,8-bis(dicarboximide)-2,6-diyl]-alt-5,5′-(2,2′-bithiophene)) blends are investigated using DFT and TD-DFT methodologies. Our results show that the thiazole based TzP1 oligomer has the deepest HOMO value resulting in the highest open circuit voltage among all systems. The maximum absorption wavelengths of π-linked systems are red-shifted compared to the parent molecule. Rates of charge transfer and charge recombination are the highest and smallest in case of the thiazole/NDI blend system. In addition, hole mobilities in thiophene, thienothiophene, and thiazole based systems are larger than in the parent system. The results indicate that the thiazole unit among the four π bridge units is the most suitable for active layer construction.

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Effects of π-bridge units on the properties of donor-π-acceptor type benzodithiophene-thienothiophene based polymers for organic solar cells

Cited by 8 publications

References 58 publications

Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells

Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells

Halogenation of the Side Chains in Donor‐Acceptor Based Small Molecules for Photovoltaic Applications: Energetics and Charge‐Transfer Properties from DFT/TDDFT Studies

Assessing Effects of Different π bridges on Properties of Random Benzodithiophene-thienothiophene Donor and Non-fullerene Acceptor Based Active Layer

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