Rational Design of Organic Asymmetric Donors D1–A–D2 Possessing Broad Absorption Regions and Suitable Frontier Molecular Orbitals to Match Typical Acceptors toward Solar Cells

Tang, Shanshan; Zhang, Jingping

doi:10.1021/jp1116855

Cited by 48 publications

(32 citation statements)

References 89 publications

(56 reference statements)

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“…The BHJ-OSC was fabricated based on this OSM as the donor, PCBM as the acceptor. A higher PCE (2.56% vs. 1.70%, respectively) was achieved when used PC 70 BM as the acceptor. To enhance PV performance, Sharma and co-workers replaced tetrahydrofuran (THF) by THF-DIO (1,8-diiodooctane) as solvent and the device was also treated with thermal annealing.…”

Section: π-Linkage With Arene and Heterocyclementioning

confidence: 89%

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π-Linkage effect of push-pull-structure organic small molecules for photovoltaic application

Yin

2016

Sci. China Mater.

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Much attention has been paid to the push-pullstructure organic small molecule (OSM) materials for photovoltaic (PV) application in the past decade, due to their facile reduction of energy band gap (Eg) and effective control of PV properties. π-bridge plays an important role in the push-pull-structure OSMs since an appropriate π-linkage is crucial for improving the PV performance of organic solar cells (OSCs). In this review, various π-bridge groups (thiophene, alkene, alkyne, arene and heterocycle) and the pertinent π-linkage effect will be systematically summarized. These results suggest that the in-depth study of the π-linkage effect is essential to deeply understanding the relationship between the molecular structure and property, thus improving PV performance.

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Section: π-Linkage With Arene and Heterocyclementioning

confidence: 89%

“…The adoption of D-π-A structure with a coplanar bridge not only facilitates the electronic coupling between the donor and acceptor blocks, but also extends the spectral response to the red region. BHJ device based on 43:C 70 showed a PCE of 3.82% with J SC of 9.53 mA cm −2 , V OC of 0.83 V, FF of 0.48.…”

Section: π-Linkage With Arene and Heterocyclementioning

confidence: 99%

π-Linkage effect of push-pull-structure organic small molecules for photovoltaic application

Yin

2016

Sci. China Mater.

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“…E(D) and E(D) are the energies of the cationic electron donor at the neutral geometry and optimal cation geometry, respectively. The λ ext designates the variation in the surrounding medium due to the electronic and nuclear polarizations effects [71][72][73]. However, it is confirmed that it is not easy to estimate quantitatively the λ ext in solid state.…”

Section: Interfacial Electron Transfer: Marcus Theorymentioning

confidence: 99%

Theoretical Approach Towards Rational Design and Characterization of Benzo[1,2-b:5-B’]dithiophene (BDT)-Based (A-D-A) Small Molecules of Relevance for High Performance Solar Cells

Khlaifia¹,

Mestiri²,

Mabrouk³

et al. 2018

J Material Sci Eng

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Benzo[1,2-b:5-B']dithiophene (BDT)-based small molecules with acceptor-donor-acceptor (A-D-A) structure were designed based on the experimental system BDTT-S-TR (1) for use as potential donor materials for organic photovoltaic (OPV) devices. Their geometry structures, electronic properties and other key parameters related to OPVs such as absorption spectra, energetic driving forces for the 2-4/PC 70 BM heterojunctions are ~10 4 times higher than that of the 1/PC 70 BM. From these predictions, we reached our purpose to provide rational design of three novel molecules that will be more promising candidates for high-efficiency SMs OPVs materials.

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“…17 In this work, the spectral absorption of the designed polymers was therefore calculated using the O3LYP functionals and the 6-311G** basis set using ground-state geometries optimized by the B3LYP/6-311G** method. The reorganization energy [33][34][35] was obtained from the B3LYP/6-311G** functional and basis set. The transfer integral 36 used to obtain the charge transport by the polymers was calculated using the DFT-M062X/6-31G** method and basis set.…”

Section: Computational Detailsmentioning

confidence: 99%

Density Functional Study on A-Units Based on Thieno[3,4-c]pyrrole-4,6-dione for Organic Solar Cells

Tang

Shen

et al. 2017

Journal of Elec Materi

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The use of polymer donor materials has allowed great progress in organic solar cells. To search for potential donor materials, we have designed a series of donor-acceptor (D-A)-type alternating polymers composed of dithieno[3,2-b:2¢,3¢-d]pyrrole (DTP) electron-rich units and thieno [3,4-c]pyrrole-4,6-dione (TPD) electron-deficient units. Their electronic and optical properties have been investigated using density functional theory and Marcus theory. The calculation results demonstrate that introduction of cyclic compounds (furyl, thienyl, and phenyl) into electron-deficient units of the molecules can result in lower highest occupied molecular orbital (HOMO) levels and reorganization energies compared with the experimental molecule (X 0 ). To investigate the effects of electron-withdrawing units, three electron-withdrawing substituents (-OCH 3 , -F, and -CN) were introduced into the thienyl. The results indicated that the polymer X 2-3 will show the best performance among the designed polymers, offering low-lying HOMO energy level (À5.47 eV), narrow energy gap (1.97 eV), and high hole mobility (7.45 9 10 À2 cm 2 V À1 s À1 ). This work may provide a guideline for the design of efficient D-A polymers for organic solar cells with enhanced performance. Graphical AbstractDonor-acceptor (D-A) unit polymers have been extensively investigated by researchers as donor materials. However, most such work has focused on donor units, while the work presented herein outlines an effective way to modulate the properties of acceptor units based on thieno [3,4-c]pyrrole-4,6-dione in D-A polymers. The results show that incorporation of a thienyl substituent and bonding -CN (X 2-3 ) as acceptor moiety in D-A-type polymers is an efficient strategy to improve the absorption and mobility (l h = 7.45 9 10 À2 cm 2 V À1 s À1 ) and thus enhance the photovoltaic performance (PCE % 5.82%) of organic solar cells.

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Rational Design of Organic Asymmetric Donors D1–A–D2 Possessing Broad Absorption Regions and Suitable Frontier Molecular Orbitals to Match Typical Acceptors toward Solar Cells

Cited by 48 publications

References 89 publications

π-Linkage effect of push-pull-structure organic small molecules for photovoltaic application

π-Linkage effect of push-pull-structure organic small molecules for photovoltaic application

Theoretical Approach Towards Rational Design and Characterization of Benzo[1,2-b:5-B’]dithiophene (BDT)-Based (A-D-A) Small Molecules of Relevance for High Performance Solar Cells

Density Functional Study on A-Units Based on Thieno[3,4-c]pyrrole-4,6-dione for Organic Solar Cells

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