Optimizing the performance of the bulk heterojunction organic solar cells based on DFT simulations of their interfacial properties

Ayoub, Sarah; Lagowski, Jolanta B.

doi:10.1016/j.matdes.2018.07.016

Cited by 13 publications

(8 citation statements)

References 28 publications

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“…D-DFTs are therefore the appropriate choice for computational studies on relatively large supramolecular complexes. In our previous works, − the B3LYP-D3 method was found to give results consistent with experimental observations and/or trends. This method was hence adopted to perform all computations in this study.…”

Section: Introductionsupporting

confidence: 73%

Conformational Analysis of the Supramolecular Complexation of Diaryl-Substituted Tetrathiafulvalene Vinylogues with Fullerenes

2019

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Tetrathiafulvalene vinylogues (TTFVs) functionalized with diaryl substituents (aryl = 1-napthyl, 9-anthryl, and 1-pyrenyl) via click chemistry have been previously synthesized and studied as tweezer-type receptors for binding with C 60 and C 70 fullerenes. In particular, dianthryl-TTFV exhibits unique selectivity for C 70 fullerene, giving rise to effective fluorescence turn-on sensing of C 70 in the presence of a large excess of C 60 fullerene. This observation indicated that dianthryl-TTFV has a preferential binding affinity for C 70 over C 60 fullerene, but the reason for such selectivity is unclear. Aiming at addressing this issue, we herein investigated the relative conformational stability of diaryl-substituted TTFVs in complexation with C 70 and C 60 fullerenes. The dispersion-corrected density functional theory approximation (B3LYP-D3) was employed in our computational analysis to determine binding energies and electronic properties of these supramolecular complexes. It was found that the highest binding energies (and the lowest relative conformational energies) are in pairings when fullerenes are placed around the central TTFV moieties (such as the triazole rings). The results of electronic properties show that the dianthryl-TTFV and dipyrenyl-TTFV conformers have lower highest occupied molecular orbital–lowest unoccupied molecular orbital gaps relative to the ones obtained for dinaphthyl-TTFV, indicating that dianthryl-TTFV, and to some extend dipyrenyl-TTFV, could be good candidates for chemical sensing of fullerenes with fluorescence spectroscopy. We also investigated the effect of the solvent on the interactions of the diaryl-TTFVs with fullerenes using the polarizable continuum model. In general, the presence of a solvent decreases the diaryl-TTFV/fullerene binding energies, presumably because of the interactions of the solvent with individual fullerenes and diaryl-TTFVs.

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Section: Introductionsupporting

confidence: 73%

Conformational Analysis of the Supramolecular Complexation of Diaryl-Substituted Tetrathiafulvalene Vinylogues with Fullerenes

2019

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“…Although this work concentrates on studying the effect of solvation and nanotube's size on the interactions between the oligomers and SWCNTs, the effect of D-DFT method and basis set is also briey investigated. It is clear from our previous works, 23,24,[30][31][32] that B97D and B3LYP-D3 methods are the most recommended for investigating properties of organic combinations at the interfacial region since they gave results that were consistent with experimental observations and/or trends. In this work, we have primarily employed the B97D method since it is less computationally intensive than the B3LYP-D3 (or wB97xD).…”

Section: Introductionmentioning

confidence: 84%

The role of the solvent and the size of the nanotube in the non-covalent dispersion of carbon nanotubes with short organic oligomers – a DFT study

Alrawashdeh

Lagowski

2018

RSC Adv.

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“…DFT 44 and TD-DFT 45 have been widely used to study BHJ OSC performance. 46 Using the B3LYP 47 hybrid density functional theory combined with the 6-31G(d,p) 48 basis set, the geometric structures of Y6, Y10, Y11, PM6, J11 and their corresponding cations and anions were optimized. Considering the computational cost, the monomer is employed to build PM6, J11 and related D/A interfaces.…”

Section: Methodsmentioning

confidence: 99%

Theoretical exploration of diverse electron-deficient core and terminal groups in A–DA′D–A type non-fullerene acceptors for organic solar cells

Shao

et al. 2022

New J. Chem.

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Optimizing the performance of the bulk heterojunction organic solar cells based on DFT simulations of their interfacial properties

Cited by 13 publications

References 28 publications

Conformational Analysis of the Supramolecular Complexation of Diaryl-Substituted Tetrathiafulvalene Vinylogues with Fullerenes

Conformational Analysis of the Supramolecular Complexation of Diaryl-Substituted Tetrathiafulvalene Vinylogues with Fullerenes

The role of the solvent and the size of the nanotube in the non-covalent dispersion of carbon nanotubes with short organic oligomers – a DFT study

Theoretical exploration of diverse electron-deficient core and terminal groups in A–DA′D–A type non-fullerene acceptors for organic solar cells

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