L-Histidine-based computation devices

L-Histidine (C₆H₉N₃O₂), one of the most prominent positively charged amino acids, has shown a lot of potential as a future molecular device. A subcomponent of proteins, L-Histidine has been acknowledged for its applications in designing future switching devices and logic gates. Interpreting its transport parameters while aligning it as a central molecule with a series of metallic electrodes using a self-consistent function and implementing the density functional theory and non-equilibrium Green’s function (NEGF-DFT) approach for our computational analysis, we observe that the proposed devices exhibit dissimilar rectification ratios (RR), besides demonstrating negative differential resistance (NDR) regimes. The RRs of DFT-D3 corrected and the uncorrected molecular device is also compared to verify the impact of van der Waals (vdW)-type interaction on current–voltage characteristics. The molecular device with copper electrodes yields the maximum rectification ratio of 8.1, while the device with palladium electrodes yields the highest peak-to-valley current ratio of 1.28. Such a study proffers the idea of choosing proper electrodes for exploring the rectification ratio of biomolecules. Moreover, using these L-Histidine-based molecular devices, we have proposed AND Logic gate and OR Logic gate, which can pave the way to an alternate research area of using peptides as future molecular devices.