A novel structure of grid spirofluorene: a new organic semiconductor with low reorganization energy

Yang, Lei; Mei, Jie; Yin, Chengzhu; Ali, Mohamad Akbar; Wu, Xiang-Ping; Dong, Chaoyang; Liu, Yuyu; Wei, Ying; Xie, Linghai; Ran, Xueqin; Huang, Wei

doi:10.1039/c9nj00482c

Cited by 21 publications

(29 citation statements)

References 66 publications

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“…61-63), the highest occupied molecular orbital (HOMO) and its degenerated orbital levels for hole transport are distributed on both dithiophenyl and monofluorenyl planes of STDF moieties, which should be arranged in covalently well-ordered states according to the narrow DOS feature. In addition, the ultralow energy disorder is similarly observed in SDG oligomers (σ = 45.5 meV and Ea = 81 meV), which confirms the theoretical observation of gridization effect on lowering reorganization energy 47 . The above results also reflect the ultrastiff NPSG nanochain with maintaining little conformational defects.…”

Section: Excitonic and Carrier Behaviors Of Npsgsupporting

confidence: 85%

A High-k and Low Energy-disorder Spiro-nanopolymer Semiconductor

Lin¹,

Zhang²,

Yin³

et al. 2021

Preprint

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Gridization become the rising toolbox of cross-scale chemistry that update the organic pi-conjugated polymers into nano-polymers with a nano-scale persistence length that offer the cornerstone to overcome the molecular limitation for the high-performance fourth-generation semiconductors. In this work, spiro-polygridization indeed exhibit the ultralong persistence length of ~41 nm with the extraordinary semiconducting behaviors such as a hole mobility of 3.94 × 10-3 cm2 V-1 s-1 and an ultralow energy disorder (<50 meV) as well as the high dielectric constant (k = 8.43). Gridochemistry open a way to organic intelligent multimedia facing organic intelligence.

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Section: Excitonic and Carrier Behaviors Of Npsgsupporting

confidence: 85%

A High-k and Low Energy-disorder Spiro-nanopolymer Semiconductor

Lin¹,

Zhang²,

Yin³

et al. 2021

Preprint

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“…According to Marcus charge transfer theory, lower reorganization energy corresponds to the higher mobility. The reorganization energy values for the hole λ (h) and electron λ (e) transfer processes of all investigated molecules have been calculated and the results are listed in the Table , together with those of DSF1 . Compared with DSF1 in which the two spirobifluorene monomers are connected only by C—C bond, the structure of fused ring existing in DSFX and DSITF can enhance their rigidity.…”

Section: Resultsmentioning

confidence: 99%

Theoretical Studies on Novel Gridspiroarenes: Structures, Noncovalent Interactions and Reorganization Energies

et al. 2019

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Summary of main observation and conclusion Organic semiconductor materials with low reorganization energy have various applications such as in organic light‐emitting diodes (OLEDs), organic field‐effect transistor (OFETs) and organic solar cells (OSCs). In this work, we have designed a new class of gridspiroarenes (GS‐SFX and GS‐SITF) with #‐shaped structures, which have novel crisscross geometrical structures compared to widely used spirocyclic arenes—SFX and SITF. The structure electronic properties, adiabatic ionization potentials (IPa), adiabatic electron affinities (EAa) and reorganization energies (λ) of GS‐SFX and GS‐SITF have been calculated using density functional theory (DFT) method. The calculated HOMO and LUMO spatial distributions suggest that GS‐SFX and GS‐SITF have better transport properties. The noncovalent interaction analysis shows the weak intramolecular interactions between their arms. The results indicate that the reorganization energies of GS‐SFX and GS‐SITF are significantly reduced compared to the dimer structures—DSFX and DSITF. Furthermore, the GS‐SITF1 which is one of the isomers of GS‐SITF exhibits the lowest values for λ(h) (0.067 eV) and λ(e) (0.153 eV). Therefore, we believe the predicted structure, electronic property, and reorganization energy are good indicator for transport materials. This work has systematically studied the effect of gridization, which provides insights to design organic semiconductor materials with excellent charge transport properties.

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“…MWC of the neutral (charged) molecule onto the normal mode vectors, as shown in Eqs. (19) and (20). 27…”

Section: Methods and Computational Detailmentioning

confidence: 99%

“…Curvilinear coordinate‐based normal mode analysis is common in accurate spectroscopic and/or scattering calculations for small molecules 19 . This is often used to evaluate reorganization energy and decompose it into each normal mode, which is usually performed with the DUSHIN program created by Reimer 19,20 . Meanwhile, rectilinear coordinate‐based normal mode analysis provides significant convenience in calculating the reorganization energy for large molecular systems such as quantum dots (QDs).…”

Section: Introductionmentioning

confidence: 99%

“…19 This is often used to evaluate reorganization energy and decompose it into each normal mode, which is usually performed with the DUSHIN program created by Reimer. 19,20 Meanwhile, rectilinear coordinate-based normal mode analysis provides significant convenience in calculating the reorganization energy for large molecular systems such as quantum dots (QDs). In this study, we developed a MATLAB algorithm to calculate reorganization energy utilizing rectilinear displacements in the normal mode.…”

Section: Introductionmentioning

confidence: 99%

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Development of a MATLAB Algorithm for Calculating Reorganization Energy Utilizing Rectilinear Normal Mode Displacements: Investigation of the Effect of Substituents on Electron and Hole Reorganization Energies of Styryl‐Capped Silicon Quantum Dots

Choi

Yun

Jeong

2021

Bulletin Korean Chem Soc

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We developed a MATLAB algorithm to calculate reorganization energy utilizing rectilinear normal mode displacements. Normal mode‐projected rectilinear displacements and the corresponding angular frequencies, required for evaluating charge transfer reorganization energy within the harmonic oscillator approximation, were obtained from Cartesian coordinates and Cartesian force constant matrices determined with respect to the principal axes. To verify the algorithm developed with MATLAB, we compared the computed charge transfer reorganization energies to those evaluated by the DUSHIN program, and there was no substantial difference, indicating that our algorithm guarantees the numerical accuracy of the calculations. This algorithm was applied to design silicon quantum dots (Si QDs) with low reorganization energies for charge transfer.

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A novel structure of grid spirofluorene: a new organic semiconductor with low reorganization energy

Abstract: The lower charge mobility of organic semiconductors relative to that of inorganic semiconductors is a thorny problem that still has not been resolved.

Cited by 21 publications

References 66 publications

A High-k and Low Energy-disorder Spiro-nanopolymer Semiconductor

A High-k and Low Energy-disorder Spiro-nanopolymer Semiconductor

Theoretical Studies on Novel Gridspiroarenes: Structures, Noncovalent Interactions and Reorganization Energies

Development of a MATLAB Algorithm for Calculating Reorganization Energy Utilizing Rectilinear Normal Mode Displacements: Investigation of the Effect of Substituents on Electron and Hole Reorganization Energies of Styryl‐Capped Silicon Quantum Dots

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