Shokri Aliasghar, Mirzanian Sayed Mohammad
Department of Physics, Payame Noor University, PO Box 19395-3697, Tehran, Iran,
J Mol Model. 2015 Feb;21(2):29. doi: 10.1007/s00894-014-2544-6. Epub 2015 Jan 30.
We have explored logical AND and NOR gate responses of a 1,4-2-phenyl-dithiolate molecule threaded by a magnetic flux ϕ in two-terminal junctions by using the Green's function method in the framework of a nearest-neighbor tight-binding approximation. Here, we put emphasis on the logical gate voltages, and obtain the electrical transmission and current-voltage characteristics with metal-molecule-metal (m-M-m) tunnel junctions. The hopping integral among two neighboring atoms in the molecule was quantitatively estimated by means of density functional theory (DFT) calculations. Our results show that the AND and NOR responses are explored through our molecular junction for a typical value of the magnetic flux. The numerical results may shed light on the next applications of molecular systems and make them a good, promising candidate for field-effect transistors.
我们在最近邻紧束缚近似框架下，运用格林函数方法，探究了在两端结中由磁通量ϕ贯穿的1,4 - 2 - 苯基二硫醇盐分子的逻辑与门和或非门响应。在此，我们着重于逻辑门电压，并获得了金属 - 分子 - 金属（m - M - m）隧道结的电传输和电流 - 电压特性。通过密度泛函理论（DFT）计算定量估计了分子中两个相邻原子间的跳跃积分。我们的结果表明，对于磁通量的典型值，通过我们的分子结探究了与门和或非门响应。数值结果可能会为分子系统的后续应用提供启示，并使其成为场效应晶体管的一个良好且有前景的候选者。
