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Computational evaluation of transport parameters and logic circuit designing of L-Lysine amino acid stringed to Au, Ag, Cu, Pt, and Pd electrodes

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Abstract

The integrants of proteins, i.e., amino acids, have grossed exceptional recognition for their applications towards designing imminent switching devices. Among 20 amino acids, L-Lysine (i.e., positively charged) has the highest number of CH2 chains, and such chains affect the rectification ratio in several biomolecules. Towards molecular rectification, we investigate the transport parameters of L-Lysine in conjunction with five different coinage metal electrodes, i.e., Au, Ag, Cu, Pt and Pd to form five distinct devices. We deputize the NEGF-DFT formulism for computing conductance, frontier molecular orbitals, current–voltage, and molecular projected self-Hamiltonian calculations using a self-consistent function. We focus on the most widely used electron exchange correlation combination, i.e., the PBE version of GGA with DZDP basis set. The molecular devices under inquisition exhibit phenomenal rectification ratios (RR) in conjunction with negative differential resistance (NDR) regimes. The nominated molecular device offers a substantial rectification ratio of 45.6 with platinum electrodes and a prominent peak to valley current ratio of 1.78 with copper electrodes. We deduce from these findings that L-Lysine based molecular devices would implicit in future bio-nanoelectronic devices. The OR and AND logic gates are also proposed hinged on highest rectification ratio of L-Lysine-based devices.

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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. Computational evaluation of transport parameters and logic circuit designing of L-Lysine amino acid stringed to Au, Ag, Cu, Pt, and Pd electrodes. J Mol Model 29, 115 (2023). https://doi.org/10.1007/s00894-023-05471-1

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