Density functional theory analysis for the limitations of fluoranthene-fused imide based small molecule acceptor materials in photovoltaic performance

Wu, Luyi; Yin, Hang; Li, Mingyang; Sun, Guang‐Yan; Guang-de, Jin

doi:10.1016/j.comptc.2019.04.005

Cited by 4 publications

(2 citation statements)

References 31 publications

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“…where e is the elementary charge, E HOMO (D) and E LUMO (A) are the donor's HOMO energy and the acceptor's LUMO energy, which can be found in Table 1, and ∆V is an empirical constant related to the heterojunction design, which is usually set to 0.3 V for a fullerene acceptor [100,101] and 0.5 V [86,102] for NFAs. From this equation, it can be seen that the E LUMO (A) is directly related to V OC , and the deeper the acceptor's LUMO energy level is the lower the photoelectric parameter V OC may be.…”

Section: Photovoltaic Propertiesmentioning

confidence: 99%

Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

Zhang 张,

Song 宋,

Ma 马

et al. 2024

Chinese Phys. B

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The selection of photoactive layer materials for organic solar cells (OSCs) is an essential link in the photoelectric conversion process. It is well known that chlorophyll is a rich pigment in nature and is extremely valuable for photosynthesis. However, there is little research on how to improve the efficiency of chlorophyll-based OSCs by matching chlorophyll derivatives with excellent non-fullerene acceptors to form heterojunctions. Therefore, in this study, we utilize a chlorophyll derivative Ce6Me3 as a donor material and investigate the performance of its heterojunction with acceptor materials. Through density functional theory, the photoelectric performances of acceptors, including the fullerene derivative PC71BM and the terminal halogenated non-fullerene DTBCIC series, are compared in detail. It is found that DTBCIC-Cl has better planarity, light absorption, electron affinity, charge reorganization energy and charge mobility than others. Ce6Me3 has good energy level matching and absorption spectral complementarity with the investigated acceptor molecules and also shows good electron donor properties. Furthermore, the designed Ce6Me3/DTBCIC interfaces have improved charge separation and reorganization rates (KCS/KCR) compared with the Ce6Me3/PC71BM interface. This research provides a theoretical basis for the design of photoactive layer materials for chlorophyll-based OSCs.

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Section: Photovoltaic Propertiesmentioning

confidence: 99%

Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

Zhang 张,

Song 宋,

Ma 马

et al. 2024

Chinese Phys. B

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“…Generally, the Coulomb attraction is defined as exciton binding energy (E b ). The E b could be estimated by Equation (4) [60]:…”

Section: Spectral Propertiesmentioning

confidence: 99%

Rational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage

Liang

Yan

et al. 2021

Materials

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Asymmetric molecule strategy is considered an effective method to achieve high power conversion efficiency (PCE) of polymer solar cells (PSCs). In this paper, nine oligomers are designed by combining three new electron-deficient units (unitA)—n1, n2, and n3—and three electron-donating units (unitD)—D, E, and F—with their π-conjugation area extended. The relationships between symmetric/asymmetric molecule structure and the performance of the oligomers are investigated using the density functional theory (DFT) and time-dependent density functional theory (TD–DFT) calculations. The results indicate that asymmetry molecule PEn2 has the minimum dihedral angle in the angle between two planes of unitD and unitA among all the molecules, which exhibited the advantages of asymmetric structures in molecular stacking. The relationship of the values of ionization potentials (IP) and electron affinities (EA) along with the unitD/unitA π-extend are revealed. The calculated reorganization energy results also demonstrate that the asymmetric molecules PDn2 and PEn2 could better charge the extraction of the PSCs than other molecules for their lower reorganization energy of 0.180 eV and 0.181 eV, respectively.

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Rational design non-fullerene acceptor-based high efficiency BHJ polymer solar cells through theoretical investigations

Wang

Zeng

Chen

et al. 2019

Journal of Photochemistry and Photobiology A: Chemistry

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Density functional theory analysis for the limitations of fluoranthene-fused imide based small molecule acceptor materials in photovoltaic performance

Cited by 4 publications

References 31 publications

Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

Rational molecular engineering towards efficient heterojunction solar cells based on organic molecular acceptors

Rational Design and Characterization of Symmetry-Breaking Organic Semiconductors in Polymer Solar Cells: A Theory Insight of the Asymmetric Advantage

Rational design non-fullerene acceptor-based high efficiency BHJ polymer solar cells through theoretical investigations

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