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Molecular electronics behaviour of l-aspartic acid using symmetrical metal electrodes

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Abstract

Protein-based electronics is one of the growing areas of bio-nanoelectronics, where novel electronic devices possessing distinctive properties are being fabricated using specific proteins. Furthermore, if the bio-molecule is analysed amidst different electrodes, intriguing properties are elucidated. This research article investigates the electron transport properties of l-aspartic acid (i.e. l-amino acid) bound to symmetrical electrodes of gold, silver, copper, platinum and palladium employing NEGF-DFT approach using self-consistent function. The theoretical work function of different electrodes is calculated using local density approximation and generalized gradient approximation approach. The calculated work function correlates well with the hole tunneling barrier and conductance of the molecular device, which further authenticate the coupling strength between molecule and electrode. Molecule under consideration also exhibits negative differential resistance region and rectification ratio with all the different electrodes, due to its asymmetrical structure. The molecular device using platinum electrodes exhibits the highest peak to valley ratio of 1.38 and rectification ratio of 3.20, at finite bias. The switching characteristics of different molecular device are justified with detailed transmission spectra and MPSH. These results indicate that l-aspartic acid and similar biomolecule can be vital to the growth of Proteotronics.

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

    Gaurav Sikri & Ravinder Singh Sawhney

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Conceptualization, methodology, writing-original draft preparation: Gaurav Sikri.

Formal analysis and investigation, writing-review and editing, Supervision: Ravinder Singh Sawhney.

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Sikri, G., Sawhney, R.S. Molecular electronics behaviour of l-aspartic acid using symmetrical metal electrodes. J Mol Model 27, 335 (2021). https://doi.org/10.1007/s00894-021-04936-5

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