论文标题
表面绿色功能的有效分区：迈向从头开始的接触电阻研究
Efficient partitioning of surface Green's function: toward ab initio contact resistance study
论文作者
论文摘要
在这项工作中，我们为第一原则量子传输模拟提出了一个有效的计算方案，以评估开放条件。它的分区与常规方法的区分是，在较小的构件，主层（PL）上构建了触点自我能力矩阵，而通常仅限于在通道区域中相邻原子的横向尺寸相同。在这里，我们通过非平衡绿色功能（NEGF）的方法获得了散装电极的性能，并在不牺牲结果准确性的情况下进行了显着提高计算效率。为了举例说明所提出方法的优点，我们研究了连接到散装金属接触的硅纳米线设备中接触电阻的载体密度依赖性。
In this work, we propose an efficient computational scheme for first-principle quantum transport simulations to evaluate the open-boundary conditions. Its partitioning differentiates from conventional methods in that the contact self-energy matrices are constructed on smaller building blocks, principal layers (PL), while conventionally it was restricted to have the same lateral dimensions of the adjoining atoms in a channel region. Here, we obtain the properties of bulk electrodes through non-equilibrium Green's function (NEGF) approach with significant improvements in the computational efficiency without sacrificing the accuracy of results. To exemplify the merits of the proposed method we investigate the carrier density dependency of contact resistances in silicon nanowire devices connected to bulk metallic contacts.
