Realizing Over 13% Efficiency in Green‐Solvent‐Processed Nonfullerene Organic Solar Cells Enabled by 1,3,4‐Thiadiazole‐Based Wide‐Bandgap Copolymers

Xu, Xiaopeng; Yu, Ting; Bi, Zhaozhao; Ma, Wei; Li, Ying; Peng, Qiang

doi:10.1002/adma.201703973

Cited by 404 publications

(324 citation statements)

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“…[1][2][3][4][5][6] The power conversion efficiency (PCE) of OPVs has already been achieved around 13% [7][8][9] by virtue of the recent tremendous progress in designing new organic materials and optimizing the device architecture. [1][2][3][4][5][6] The power conversion efficiency (PCE) of OPVs has already been achieved around 13% [7][8][9] by virtue of the recent tremendous progress in designing new organic materials and optimizing the device architecture.…”

Section: Introductionmentioning

confidence: 99%

Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors

Sahu

Rao

Troisi

et al. 2018

Advanced Energy Materials

206

220

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include the strong electron-electron interactions and strong electron-phonon couplings as well as the complicated donor/ acceptor (D/A) interface morphology, which are fundamentally different from inorganic semiconductors. [23,24] Therefore, the accurate simulating of OPVs requires high-level theoretical methods in quantum chemistry, quantum dynamics and statistical mechanics, and in recent years there have been substantial progress for the theoretical understanding of many microscopic processes such as charge transport, [25] exciton dissociation, [26,27] singlet fission, [28][29][30] etc. These methods are useful for few benchmark systems but cannot be used to explore the chemical space, i.e., screen a large number of candidate materials.The predictive power of a theoretical model by high-throughput virtual screening has been explored in the recent years. [31][32][33][34][35][36][37][38][39][40] For example, in the Harvard Clean Energy Project (CEP), [41] Aspuru-Guzik and co-workers have screened ≈2.3 million compounds by employing the Scharber model [42,43] to find out efficient new donor molecules for OPVs. Here, the computed energies of the highest occupied molecular orbital (HOMO)/the lowest unoccupied molecular orbital (LUMO) of organic molecules are calibrated to experimentally determined values, and then employing an averaging scheme, energies of HOMO/LUMO are estimated to use them as input in the Scharber model. However, the prediction of PCE of an OPV is much more challenging compared to the energies of orbitals. Very recently, the same research team [44] noticed that the Scharber model, widely used in these virtual screening works, is not accurate enough for the prediction of PCE, and calibration of PCE by considering molecular similarity, molecular weight and band gap energy leads to improvement in correlation between experimental (49 OPVs) and calculated PCE (Pearson's coefficient (r) is increased from 0.30 to 0.43). Further, the Scharber model is only optimized for the PC 61 BM acceptor [42] and a more general model is desired to take account of nonfullerene molecules.In an OPV, energy conversion is accomplished by four consecutive steps: i) absorption of photons and exciton formation, ii) exciton diffusion to D/A interface, iii) exciton dissociation, and iv) transport of holes/electrons to the respective electrode. Taking account of all these processes, the efficiency of a device depends on many microscopic properties of the organic material such as optical gap, charge-carrier mobility, ionization To design efficient materials for organic photovoltaics (OPVs), it is essential to identify the largest number of parameters that control their properties and build a model using these parameters (known as descriptors) for the prediction of the power conversion efficiency (PCE). By constructing a dataset for 280 small molecule OPV systems, it is found that for all high-performing devices, frontier molecular orbitals of donor molecules are nearly degenerated and in such cases, orbitals other than just high...

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Section: Introductionmentioning

confidence: 99%

Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors

Sahu

Rao

Troisi

et al. 2018

Advanced Energy Materials

206

220

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“…[4][5][6] Benefiting from the great efforts devoted to the design of new materials, [7][8][9][10][11][12][13] optimization of the blend morphology, [14][15][16][17][18] understanding the charge generation mechanism, [19][20][21][22][23][24][25][26] significant progress has been achieved in the last few years. [30][31][32] Over the last few years, the design and application of nonfullerene acceptors (NFAs) have achieved Recent advances in nonfullerene acceptors (NFAs) have enabled the rapid increase in power conversion efficiencies (PCEs) of organic photovoltaic (OPV) cells. [27][28][29] However, the devices with cutting-edge performance are fabricated using highly toxic solvents like chlorinated and/or aromatic solvents, which is not adaptable for large-scale production and becoming a severe problem that hinders the mass production of the OPV cells.…”

mentioning

confidence: 99%

“…[30][31][32] Over the last few years, the design and application of nonfullerene acceptors (NFAs) have achieved Recent advances in nonfullerene acceptors (NFAs) have enabled the rapid increase in power conversion efficiencies (PCEs) of organic photovoltaic (OPV) cells. [30][31][32] Over the last few years, the design and application of nonfullerene acceptors (NFAs) have achieved Recent advances in nonfullerene acceptors (NFAs) have enabled the rapid increase in power conversion efficiencies (PCEs) of organic photovoltaic (OPV) cells.…”

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confidence: 99%

Eco‐Compatible Solvent‐Processed Organic Photovoltaic Cells with Over 16% Efficiency

et al. 2019

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inorganic photovoltaic cells based on crystal-silicon, the solution processability of OPV cells makes it suitable for the largescale solution production at room temperature via the roll-to-roll method, which promises low-cost and large area device fabrication onto flexible substrates. [4][5][6] Benefiting from the great efforts devoted to the design of new materials, [7][8][9][10][11][12][13] optimization of the blend morphology, [14][15][16][17][18] understanding the charge generation mechanism, [19][20][21][22][23][24][25][26] significant progress has been achieved in the last few years. Recently, the power conversion efficiencies (PCEs) of OPV cells have surpassed ≈15%. [27][28][29] However, the devices with cutting-edge performance are fabricated using highly toxic solvents like chlorinated and/or aromatic solvents, which is not adaptable for large-scale production and becoming a severe problem that hinders the mass production of the OPV cells. Therefore, the material design of OPV materials should take both the efficiency and processability into consideration.At present, the commonly used processing solvents for high-performance OPV materials are chlorobenzene (CB) and chloroform (CF), as they possess excellent dissolving capability of the highly conjugated structures. [30][31][32] Over the last few years, the design and application of nonfullerene acceptors (NFAs) have achieved Recent advances in nonfullerene acceptors (NFAs) have enabled the rapid increase in power conversion efficiencies (PCEs) of organic photovoltaic (OPV) cells. However, this progress is achieved using highly toxic solvents, which are not suitable for the scalable large-area processing method, becoming one of the biggest factors hindering the mass production and commercial applications of OPVs. Therefore, it is of great importance to get good eco-compatible processability when designing efficient OPV materials. Here, to achieve high efficiency and good processability of the NFAs in eco-compatible solvents, the flexible alkyl chains of the highly efficient NFA BTP-4F-8 (also known as Y6) are modified and BTP-4F-12 is synthesized. Combining with the polymer donor PBDB-TF, BTP-4F-12 shows the best PCE of 16.4%. Importantly, when the polymer donor PBDB-TF is replaced by T1 with better solubility, various eco-compatible solvents can be applied to fabricate OPV cells. Finally, over 14% efficiency is obtained with tetrahydrofuran (THF) as the processing solvent for 1.07 cm 2 OPV cells by the blade-coating method. These results indicate that the simple modification of the side chain can be used to tune the processability of active layer materials and thus make it more applicable for the mass production with environmentally benign solvents. Organic PhotovoltaicsOrganic photovoltaic (OPV) cells consisting of organic layers as photoactive materials are one of the most promising next-generation photovoltaic technologies to harvest clean and renewable solar energy. [1][2][3] When compared with the conventional

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“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] Compared with traditional fullerene acceptors such as [6,6]-phenyl-C61/C71-butyric acid methyl ester (PC 61 BM/PC 71 BM), PSCs based on the n-OS acceptors have shown great potential in device performance and device stability. [30][31][32][33][34][35][36][37][38][39][40][41][42] The rational design of the n-OS acceptors is typically based on molecular packing and orbital energetics strategies that are utilized to effectively alter the extension of π conjugation and frontier orbital energy levels. [30][31][32][33][34][35][36][37][38][39][40][41][42] The rational design of the n-OS acceptors is typically based on molecular packing and orbital energetics strategies that are utilized to effectively alter the extension of π conjugation and frontier orbital energy levels.…”

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confidence: 99%

Side‐Chain Impact on Molecular Orientation of Organic Semiconductor Acceptors: High Performance Nonfullerene Polymer Solar Cells with Thick Active Layer over 400 nm

Luo

Sun

Chen

et al. 2018

Advanced Energy Materials

124

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In recent years, n-type organic semiconductor (n-OS) (or called as nonfullerene) acceptors have been gaining their popularity in low production cost, light weight, flexible and large-area applications in polymer solar cells (PSCs) due to their excellent optical absorption, tunable energy levels, facile synthesis, and good solution-processability. [1][2][3][4][5][6][7][8][9][10][11][12][13][14][15][16] Compared with traditional fullerene acceptors such as [6,6]-phenyl-C61/C71-butyric acid methyl ester (PC 61 BM/PC 71 BM), PSCs based on the n-OS acceptors have shown great potential in device performance and device stability. [14,[17][18][19][20][21][22][23][24][25][26][27][28][29] And the n-OS acceptors-based devices have achieved power conversion efficiency (PCE) as high as over 12%. [30][31][32][33][34][35][36][37][38][39][40][41][42] The rational design of the n-OS acceptors is typically based on molecular packing and orbital energetics strategies that are utilized to effectively alter the extension of π conjugation and frontier orbital energy levels. [43][44][45][46][47] Up to now, great efforts have been devoted to development of building blocks, terminal functional groups and side chains, which can effectively tune the band gap and energy levels of the n-OS acceptors. Among them, relatively little attention have been paid to the sidechain engineering of the n-OS acceptors. [5,[48][49][50][51] In comparison with backbone structure and terminal functional groups manipulation, "side-chain engineering" strategy can not only avoid the time-consuming end-capping deficient group and backbone synthesis, but also can improve the photovoltaic performance of PSCs. [33,49,[52][53][54] In addition, this strategy provides an intuitive approach to study the structure-property relationship for the acceptor with the small alterations of the side-chain structures. Structural modification in sidechains of the acceptor, such as changing in length, position, symmetry, and dimension, can remarkably affect molecular packing and intermolecular interaction. [5,[48][49][50][51] For example, the side-chain isomerization of ITIC (3,9-bis(2-methylene-(3-(1,1-dicyanomethylene)-indanone))-5,5,11,11-tetrakis(4hexylphenyl)-dithieno[2,3-d:2,3-d′]-s-indaceno[1,2-b:5,6-b′]dithiophene) with meta-alkyl-phenyl instead of para-alkyl-phenyl led to the acceptor m-ITIC with more evident crystallinity and higher electron mobility; [48] the replacement of the side chains of rigid indacenodithieno[3,2-b]-thiophene (IDTT) core from 4-hexylphenyl to 5-hexylthienyl downshifts the lowest unoccupied molecular orbital (LUMO) energy levels and improves the A new n-type organic semiconductor (n-OS) acceptor IDTPC with n-hexyl side chains is developed. Compared to side chains with 4-hexylphenyl counterparts (IDTCN), such a design endows the acceptor of IDTPC with higher electron mobility, more ordered face-on molecular packing, and lower band gap. Therefore, the IDTPC-based polymer solar cells (PSCs) with a newly developed wide bandgap polymer PTQ10 as donor exhi...

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Realizing Over 13% Efficiency in Green‐Solvent‐Processed Nonfullerene Organic Solar Cells Enabled by 1,3,4‐Thiadiazole‐Based Wide‐Bandgap Copolymers

Cited by 404 publications

References 50 publications

Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors

Toward Predicting Efficiency of Organic Solar Cells via Machine Learning and Improved Descriptors

Eco‐Compatible Solvent‐Processed Organic Photovoltaic Cells with Over 16% Efficiency

Side‐Chain Impact on Molecular Orientation of Organic Semiconductor Acceptors: High Performance Nonfullerene Polymer Solar Cells with Thick Active Layer over 400 nm

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