Sign Up Submit Enquiry

Detection of arsenic impurities using tetracene-based molecular junctions

Home Detection of arsenic impurities using tetracene-based molecular junctions

Related Articles

Contact us

Article Content

Abstract

Major advances in molecular diagnostics have fueled the search for nanosensors that can detect anomalies in their early stages of development. In this research work, we have investigated a tetracene molecule bridged between gold electrodes in a device configured for sensor application in medical diagnostics. Density functional theory (DFT) and non-equilibrium Green’s (NEGF) functions have been utilized to study the feasibility of tetracene molecular junctions for detecting the presence of arsenic and tracing its concentration. In this context, transmission spectra, molecular-projected self-consistent Hamiltonian (MPSH), current–voltage curve, conductance trends, and HOMO–LUMO gap (HLG) at different operating voltages are determined. Notably, during exposure of the molecular junction to varying concentrations of arsenic, substantial changes are detected in the electron transport properties. Both the conductance and current of the molecular junction escalates with the increase in impurity of the arsenic atoms, thus proving that tetracene is a suitable candidate to be explored as a nanosensor.

Explore related subjects

Discover the latest articles and news from researchers in related subjects, suggested using machine learning.

  • Gap Junctions
  • Molecular Engineering
  • Molecular Electronics
  • Molecular Spectroscopy
  • Nanochemistry
  • Nanosensors

Data availability

The authors confirm that the data supporting the findings of this study are available within the article.

References

  1. Hazelton, W.D., Luebeck, E.G.: Biomarker-based early cancer detection: Is it achievable? Sci. Transl. Med. 3(109), 109fs9 (2011). https://doi.org/10.1126/scitranslmed.3003272

    Article Google Scholar

  2. Hughes, M.F., Beck, B.D., Chen, Y., Lewis, A.S., Thomas, D.J.: Arsenic exposure and toxicology: a historical perspective. Toxicol. Sci. 123(2), 305–332 (2011). https://doi.org/10.1093/toxsci/kfr184

    Article Google Scholar

  3. ATSDR. CERCLA Priority List of Hazardous Substances for 2007. Agency for Toxic Substances and Disease Registry, U.S. Department of Health and Human Services (2007)

  4. Chien, C.T., Lin, C.C., Watanabe, M., Lin, Y.D.: Tetracene-based field-effect transistors using solution processes. J. Mater. Chem. 22(26), 13070–13075 (2012)

    Google Scholar

  5. Geacintov, N., Pope, M., Vogel, F.: Effect of magnetic field on the fluoroscence of tetracene crystals: exciton fission. Phys. Rev. Lett. 22, 1232 (1969)

    Google Scholar

  6. Kaur, R.P., Sawhney, R.S., Engles, D., Kaur, M.: Non-invasive cancer detection using molecular device based on aromatic molecules. KICS 2(4), 151–158 (2016)

    Google Scholar

  7. Kaur, M.P., Kaur, R.P., Sawhney, R.S., Engles, D.: Design of fullerene-based biomarker for detection of lead impurities. ICT Express 2(4), 159–162 (2016)

    Google Scholar

  8. Bhat, A., Hara, T.O., Tian, F., Singh, B.: Review of analytical techniques for arsenic detection and determination in drinking water. Environ. Sci. Adv. 2(2), 171–195 (2023)

    Google Scholar

  9. Maghsoudi, A.S., Hassani, S., Mirnia, K., Abdollahi, M.: Recent advances in nanotechnology-based biosensors development for detection of arsenic, lead, mercury, and cadmium. Int. J. Nanomed. 16, 803–832 (2021)

    Google Scholar

  10. Zhong, L., Zhang, Y., Wang, B., Cheng, H., Cheng, X., Huang, Z.: DFT study on Al-doped defective graphene towards adsorption of elemental mercury. Appl. Surf. Sci. 427A, 547–553 (2018)

    Google Scholar

  11. Pasinszki, T., Krebsz, M., Tung, T.T., Losic, D.: Carbon nanomaterial based biosensors for non-invasive detection of cancer and disease biomarkers for clinical diagnosis. Sensors 17(8), 1919 (2017)

    Google Scholar

  12. Cohen, G., Galperin, M.: Green’s function methods for single molecule junction. J. Chem. Phys. 152(9), 090901 (2020)

    Google Scholar

  13. Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77(18), 3865–3868 (1996)

    Google Scholar

  14. Lawson, J., Bauschlicher, C.W.: Transport in molecular junctions with different metallic contacts. Phys. Rev. B Condens. 74(12), 125401 (2006)

    Google Scholar

  15. Datta, S., Houten, H.V.: Electronic transport in mesoscopic systems. Phys. Today 49(5), 70 (1996)

    Google Scholar

  16. Landauer, R.: Conductance determined by transmission: probes and quantized constriction resistance. J. Phys. Condens. Matter 1(43), 8099–8110 (1989)

    Google Scholar

Download references

Acknowledgements

We gratefully acknowledge the “Emerging Life Science Department,” Guru Nanak Dev University, Amritsar, for providing the computational facilities.

Funding

The authors declare that no funds, grants, or other support were received during the preparation of this manuscript.

Author information

Authors and Affiliations

  1. Department of Electronics Technology, Guru Nanak Dev University, Amritsar, 143005, India

    Sukhdeep Kaur, Rupendeep Kaur & Manjit Sandhu

  2. Department of Engineering and Technology, Guru Nanak Dev University Regional Campus, Jalandhar, 144007, India

    Deep Kamal Kaur Randhawa & Harmandar Kaur

Contributions

S. Kaur worked in guiding and supervising the research work. R. Kaur helped in conceptualization, investigation, formal analysis, and writing the manuscript. D.K.K Randhawa worked in supervising and reviewing the manuscript. M. Sandhu helped in data curation and preparing the figures in the manuscript. H. Kaur helped in preparing the figures in the manuscript.

Corresponding author

Correspondence to Rupendeep Kaur.

Ethics declarations

Conflict of interest

The authors declare no competing interests.

Additional information

Publisher’s Note

Springer Nature remains neutral with regard to jurisdictional claims in published maps and institutional affiliations.

Rights and permissions

Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Reprints and permissions

About this article

Cite this article

Kaur, S., Kaur, R., Randhawa, D.K.K. et al. Detection of arsenic impurities using tetracene-based molecular junctions. J Comput Electron 24, 141 (2025). https://doi.org/10.1007/s10825-025-02390-7

Download citation

  • Received 
  • Accepted 
  • Published 
  • DOI  https://doi.org/10.1007/s10825-025-02390-7

Keywords

  • Arsenic
  • Conductance
  • Nanosensors
  • Transmission spectra

Copyright © All rights reserved Designed and Developed by Digital Flavers

WhatsApp