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Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach

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Abstract

In this study, the electronic transport properties of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (as a diarylethene) and its 3 derivatives in R position (R = H, –NH2, and –NO2) have been studied by non-equilibrium green’s function joint with density functional theory. This molecule can be converted from closed form to open form by ultraviolet radiation or visible light. Several parameters, including different molecular geometries, the influence of electrode constituents (Pt, Au, and Ag) and adsorption types (bridge, hollow, and top), I–V characteristics, on–off ratio, HOMO–LUMO gaps, and electronic transmission coefficients T(E), have been investigated. The results showed that as the molecule changes from closed form to open form (closed → open), conductivity changes from on state (high conductivity) to off state (low conductivity).

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Funding

Funding for this work has been received from the Ferdowsi University of Mashhad, Mashhad, Iran.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Science, Ferdowsi University of Mashhad, Mashhad, 91775-1436, Iran

    Nasrin Farbodnia & Mohammad Vakili

  2. School of Chemistry, Damghan University, Damghan, 36716-41167, Iran

    Ayoub Kanaani

  3. Department of Chemistry, Shiraz University of Technology, Shiraz, 71555-313, Iran

    A. Reaza Nekoei

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  1. Nasrin Farbodnia
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  2. Mohammad Vakili
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  3. Ayoub Kanaani
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  4. A. Reaza Nekoei
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NF was involved in writing-original draft, methodology, and formal analysis. MV was involved in supervision, writing and editing, software, funding acquisition. AK was involved in supervision, writing and editing, and software. ARN was involved in writing and editing and software.

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Correspondence to Mohammad Vakili or Ayoub Kanaani.

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Farbodnia, N., Vakili, M., Kanaani, A. et al. Electronic transport behavior of 2-amino-4,5-bis(2,5-dimethylthiophen-3-yl)furan-3-carbonitrile (a diarylethene) as optical molecular switch: a first-principles approach. Theor Chem Acc 140, 142 (2021). https://doi.org/10.1007/s00214-021-02837-7

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