Development of atom-scale design and characterization technique towards single-dopant controlled silicon nanoelectronics

我们对嵌入到极大尺寸的硅纳米棒和纳米短桩形状的沟道器件中的单个和少数掺杂原子进行了大规模的从头计算分析，其尺寸小到玻尔半径。我们揭示了单掺杂原子的电子态和位置稳定性。引入了一种基于PDOS光谱和三维波函数可视化的分析方法来识别有效的LUMO态，并首次成功地计算了与电极相连的硅纳米结构的施主电子结合能。

We conducted large-scale ab initio analysis of single and a few dopant atoms embedded in extremely-scaled silicon nanorod and nano stub-shaped channel devices with dimensions as small as Bohr radius. We revealed the electronic states and positional stability of the single dopant atoms. A new analysis method based on PDOS spectra and 3D wavefunction visualization was introduced to identify the effective LUMO states, and we succeeded to evaluate the donor electron binding energy for the silicon nanostructures connected to the electrodes for the first time.