Department of Electronics Technology, Guru Nanak Dev University, Amritsar, India.
J Mol Model. 2023 Mar 27;29(4):115. doi: 10.1007/s00894-023-05471-1.
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 CH 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.
蛋白质的组成部分，即氨基酸，因其在设计即将到来的开关设备方面的应用而受到了特别的关注。在 20 种氨基酸中，L-赖氨酸（即带正电荷）的 CH 链数量最多，这些链会影响几种生物分子的整流比。为了实现分子整流，我们研究了 L-赖氨酸与五种不同的金属电极（金、银、铜、铂和钯）结合时的输运参数，以形成五种不同的器件。我们使用自洽函数，通过 NEGF-DFT 公式来计算电导、前沿分子轨道、电流-电压和分子投影自哈密顿量。我们专注于最广泛使用的电子交换相关组合，即 GGA 中的 PBE 版本和 DZDP 基组。在调查中，分子器件表现出显著的整流比（RR）和负微分电阻（NDR）区域。在使用铂电极的情况下，提名的分子器件提供了 45.6 的显著整流比，在使用铜电极的情况下，提供了 1.78 的突出峰值到谷值电流比。从这些发现中，我们推断基于 L-赖氨酸的分子器件将隐含在未来的生物纳米电子设备中。还提出了基于 L-赖氨酸的器件最高整流比的或和与门逻辑门。
