A rational design strategy for donors in organic solar cells: the conjugated planar molecules possessing anisotropic multibranches and intramolecular charge transfer

Yong, Xue; Zhang, Jingping

doi:10.1039/c1jm11423a

Cited by 35 publications

(26 citation statements)

References 58 publications

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“…Won Suk Shin et al prepared some PDI derivatives, and molecule PDI-BI had suitable properties as a solar cell acceptor [ 28 ]. In this manuscript, in order to improve the performance of PDI-BI , we have designed various PDI-BI derivatives ( Table 1 ), which have different functional groups, to find the most promising acceptors with suitable frontier molecular orbital energies (FMOs) to match the OSC donor oligo(thienylenevinylene) derivatives ( X1 and X2 , Figure 1 ) with favourable properties designated by Yong et al [ 32 ]. Generally, the higher the lowest unoccupied molecular orbital (LUMO) of the acceptor, the larger the open circuit voltage ( V oc ), because the difference in energy between the highest occupied molecular orbital (HOMO) energy of the donor and LUMO of the acceptor is in direct proportion to the V oc .…”

Section: Introductionmentioning

confidence: 99%

Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells

et al. 2016

IJMS

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A series of perylene diimide (PDI) derivatives have been investigated at the CAM-B3LYP/6-31G(d) and the TD-B3LYP/6-31+G(d,p) levels to design solar cell acceptors with high performance in areas such as suitable frontier molecular orbital (FMO) energies to match oligo(thienylenevinylene) derivatives and improved charge transfer properties. The calculated results reveal that the substituents slightly affect the distribution patterns of FMOs for PDI-BI. The electron withdrawing group substituents decrease the FMO energies of PDI-BI, and the electron donating group substituents slightly affect the FMO energies of PDI-BI. The di-electron withdrawing group substituents can tune the FMOs of PDI-BI to be more suitable for the oligo(thienylenevinylene) derivatives. The electron withdrawing group substituents result in red shifts of absorption spectra and electron donating group substituents result in blue shifts for PDI-BI. The –CN substituent can improve the electron transport properties of PDI-BI. The –CH3 group in different positions slightly affects the electron transport properties of PDI-BI.

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Section: Introductionmentioning

confidence: 99%

Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells

et al. 2016

IJMS

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“…Recently, there have also been developments towards using the combination of thiadiazole and pyridine in optoelectronic materials. 39,40 The thiazole unit (19) is an electron-withdrawing group as well, and it has been employed in the scaffold of semiconductor materials for both photovoltaics 41,42 and light-emitting diodes. 43 Si-containing building blocks -2H-2-silaindene (24) and silacyclopenta-2,3-diene (3) -are also amongst the ve monomer motifs with the largest Z-scores.…”

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confidence: 99%

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

Hachmann

Olivares‐Amaya

Jinich

et al. 2014

Energy Environ. Sci.

232

209

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The virtual high-throughput screening framework of the Harvard Clean Energy Project allows for the computational assessment of candidate structures for organic electronic materials -in particular photovoltaics -at an unprecedented scale. We report the most promising compounds that have emerged after studying 2.3 million molecular motifs by means of 150 million density functional theory calculations. Our top candidates are analyzed with respect to their structural makeup in order to identify important building blocks and extract design rules for efficient materials. An online database of the results is made available to the community.

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“…In chlorobenzene (1 10 À4 m, Figure 2 a), the BT-TPD solution showed a main absorption band at 463 nm, whereas the main absorption band for TBDT-TTPD was redshifted to 488 nm and contained a shoulder at 517 nm as a result of the higher degree of intramolecular charge-transfer transitions (ICTs) resulting from the core BDT units. [19] Moreover, the molar extinction coefficient (e max ) of TBDT-TTPD (24 120 L m À1 cm À1 ) appears to be larger than that of BT-TPD (15 780 L m À1 cm À1 ), which indi-Scheme 1. Synthesis route to BT-TPD and TBDT-TTPD.…”

Section: Resultsmentioning

confidence: 99%

Thieno[3,4‐c]pyrrole‐4,6‐dione‐Based Small Molecules for Highly Efficient Solution‐Processed Organic Solar Cells

Kim

Park

et al. 2014

Chemistry An Asian Journal

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Two small molecules named BT-TPD and TBDT-TTPD with a thieno[3,4-c]pyrrole-4,6-dione (TPD) unit were designed and synthesized for solution-processed bulk-heterojunction solar cells. Their thermal, electrochemical, optical, charge-transport, and photovoltaic characteristics were investigated. These compounds exhibit strong absorption at 460-560 nm and low highest occupied molecular orbital levels (-5.36 eV). Field-effect hole mobilities of these compounds are 1.7-7.7×10(-3) cm(2) V(-1) s(-1). Small-molecule organic solar cells based on blends of these donor molecules and a acceptor display power conversion efficiencies as high as 4.62% under the illumination of AM 1.5G, 100 mW cm(-2).

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A rational design strategy for donors in organic solar cells: the conjugated planar molecules possessing anisotropic multibranches and intramolecular charge transfer

Cited by 35 publications

References 58 publications

Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells

Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells

Lead candidates for high-performance organic photovoltaics from high-throughput quantum chemistry – the Harvard Clean Energy Project

Thieno[3,4‐c]pyrrole‐4,6‐dione‐Based Small Molecules for Highly Efficient Solution‐Processed Organic Solar Cells

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