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Molecular approach of Au–Stilbene–Au and Au–TCAB–Au molecular optical electronic devices designed for organic light-sensitive circuits

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Abstract

Using non-equilibrium Green's function density functional theory and natural bond orbitals techniques, the electrical conductance and physical description of two stilbene and TCAB molecular optical devices were investigated. The aforementioned molecules as molecular optical devices are capable to have two forms, switching between their trans and cis isomers, in response to heat or UV–visible light. The results of the investigation were discussed by the structure of molecular configuration's forms, adsorption types (top, bridge, and hollow), rectification ratios, transmission spectra, PDOS, hyper conjugative energies, and the orbital's contributions. As a result, resistance changed from a low to a high conductive state when the molecular optical devices were switched in terms of trans–cis isomerization. The results show, the efficiency of device, on–off ratio, in the TCAB is less than that in Stilbene. In Stilbene -CH = CH– group substituted instead of –N = N– group in azobenzene, as parent molecule of TCAB.

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Acknowledgements

The Research Council of the Ferdowsi University of Mashhad is gratefully acknowledged for the financial support of this project (Grant No. 58815) and from CIUNT Project N°. 26/D714 (Consejo de Investigations, Universidad Nacional de Tucumán).

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The authors have not disclosed any funding.

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Authors and Affiliations

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

    Vahidreza Darugar & Mohammad Vakili

  2. Department of Chemistry, University of Torbat-e Jam, Torbat-e Jam, Iran

    Somayeh Heydari

  3. School of Chemistry, Department of Science, University of Nahavand, Hamedan, 65931-39565, Iran

    Maryam Tahriri

  4. Catedrade Quimica General, Instituto de QuimicaInorganica, Facultad de Bioquimica. Quimica Y Farmacia, Universidad Nacional de Tucuman, Ayacucho 471, 4000, San Miguel de Tucuman, Tucuman, Argentina

    Silvia Antonia Brandán & Maria V. Castillo

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  1. Vahidreza Darugar
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  4. Maryam Tahriri
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  5. Silvia Antonia Brandán
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  6. Maria V. Castillo
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Contributions

VD: Conceptualization, Methodology, Writing original draft preparation. MV: review, editing, Supervision. SH: review, editing MT: Data curation. SAB: review, editing MVC: Performed calculations.

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Correspondence to Mohammad Vakili.

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Darugar, V., Vakili, M., Heydari, S. et al. Molecular approach of Au–Stilbene–Au and Au–TCAB–Au molecular optical electronic devices designed for organic light-sensitive circuits. Opt Quant Electron 56, 757 (2024). https://doi.org/10.1007/s11082-024-06522-4

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