Kaur Rupendeep, Narang Sukhleen Bindra, Randhawa Deep Kamal Kaur
Department of Electronics Technology, Guru Nanak Dev University, Teacher's Flat No. 21, Residential Area, Amritsar, Punjab, 143005, India.
Department of Electronics Technology, Guru Nanak Dev University, A-7 , Residential Area, Amritsar, Punjab, 143005, India.
J Mol Model. 2018 Feb 20;24(3):63. doi: 10.1007/s00894-018-3615-x.
Electrical charge transport through thiophene-dithiol-based molecular wires attached to gold electrodes with three different types of crystallographic orientations (<1,1,1>, <1,1,0 > and <1,0,1 >) was investigated. Electron transport in the systems under consideration was evaluated systematically by analyzing current values, transmission spectrum, projected device density of states and zero bias orbital analysis utilizing density functional theory in conjunction with non-equilibrium Green's function. Investigations proved that tuning of conductance in nano-molecular junctions is possible through different electrode orientations. As the HOMO-LUMO gap in the <1,1,0 > oriented thiophene dithiol junction is drastically less than that of the other configurations under consideration, the <1,1,0 > configuration exhibited superior constructive conductance in comparison to other junction orientations. This provided us with ideas for designing pioneering hetero-cyclic nano-scale electronics devices. Also, <1,1,0 > has been found to show negative differential conductance behavior above +2.6 V and below -2.6 V, and hence has potential applications in oscillating and switching circuits.
研究了通过附着在具有三种不同晶体学取向（<1,1,1>、<1,1,0>和<1,0,1>）的金电极上的基于噻吩二硫醇的分子线的电荷传输。通过结合密度泛函理论和非平衡格林函数分析电流值、透射光谱、投影器件态密度和零偏置轨道分析，系统地评估了所考虑系统中的电子传输。研究证明，通过不同的电极取向可以调节纳米分子结中的电导。由于<1,1,0>取向的噻吩二硫醇结中的HOMO-LUMO能隙远小于所考虑的其他构型，与其他结取向相比，<1,1,0>构型表现出优异的建设性电导。这为设计开创性的杂环纳米级电子器件提供了思路。此外，已发现<1,1,0>在高于+2.6 V和低于-2.6 V时表现出负微分电导行为，因此在振荡和开关电路中具有潜在应用。
