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Structural, electronic, and optical properties of some new dithienosilole derivatives

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Abstract

Structural, electronic, and optical properties of a series of organic semiconductors based on dithienosilole (DTS) and its derivatives were theoretically studied using density functional theory (DFT) and time-dependent-DFT (TD-DFT) methods. Our calculated results suggest that two phenyl groups substituted at silicon atom, as well as functional groups at 1,1′-positions, are an efficient way to induce substantial changes in the optical and electronic properties of DTS compounds. By substituting the functional groups at 1,1′-positions of DTS dimeric compound, we successfully make changes in the charge transport rate of the designed compounds, especially a remarkable reduction in hole reorganization energies. Introduction of pyridyl groups is efficient to lower the LUMO level, and optical band gap energies, to increase the charge and the balance transport rate between hole and electron for producing the ambipolar transport materials promising for use not only in the OLED but also in DSSC devices.

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Acknowledgments

Work at ICST was supported by the Department of Science and Technology of Ho Chi Minh City, Vietnam, under Grant no. 5/2018/Đ2/HĐ-KHCNTT (2019).

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Authors and Affiliations

  1. Computational Chemistry Research Group and Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Vietnam

    Nguyen Van Trang

  2. Faculty of Chemistry and Center for Computational Science, Hanoi National University of Education, Hanoi, Vietnam

    Tran Ngoc Dung & Hue Minh Thi Nguyen

  3. Institute for Computational Science and Technology (ICST), Ho Chi Minh City, Vietnam

    Long Van Duong, My Phuong Pham-Ho & Minh Tho Nguyen

  4. Department of Chemistry, KU Leuven, B-3001, Leuven, Belgium

    Minh Tho Nguyen

  5. Faculty of Chemical Engineering, Ho Chi Minh City University of Technology (HCMUT), Ho Chi Minh City, Vietnam

    My Phuong Pham-Ho

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  1. Nguyen Van Trang
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  2. Tran Ngoc Dung
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  5. Hue Minh Thi Nguyen
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Contributions

All authors contributed to the conceptualization and realization of the study. NVT, TND, and LVD carried out the computations and analysis of results. NVT wrote the first draft. MTN reviewed the results and edited the text. All authors contributed to the writing and agreed to the published version of the manuscript.

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Correspondence to Minh Tho Nguyen.

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Van Trang, N., Dung, T.N., Van Duong, L. et al. Structural, electronic, and optical properties of some new dithienosilole derivatives. Struct Chem 31, 2215–2225 (2020). https://doi.org/10.1007/s11224-020-01565-1

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  • DOI: https://doi.org/10.1007/s11224-020-01565-1

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