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

我们进行了大规模的从头算分析的单个和几个掺杂原子嵌入在极端规模的硅纳米棒和纳米形沟道器件的尺寸小到玻尔半径。我们揭示了单个掺杂原子的电子态和位置稳定性。提出了一种基于PDOS谱和3D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.