National Institute of Supercomputing and Networking, Korea Institute of Science and Technology Information, Daejeon, 305-806, Republic of Korea; Network for Computational Nanotechnology, Purdue University, Indiana, 47907, USA.
Small. 2015 Jan 21;11(3):374-81. doi: 10.1002/smll.201400724. Epub 2014 Oct 8.
A detailed theoretical study of the electronic and transport properties of a single atom transistor, where a single phosphorus atom is embedded within a single crystal transistor architecture, is presented. Using a recently reported deterministic single-atom transistor as a reference, the electronic structure of the device is represented atomistically with a tight-binding model, and the channel modulation is simulated self-consistently with a Thomas-Fermi method. The multi-scale modeling approach used allows confirmation of the charging energy of the one-electron donor charge state and explains how the electrostatic environments of the device electrodes affects the donor confinement potential and hence extent in gate voltage of the two-electron charge state. Importantly, whilst devices are relatively insensitive to dopant ordering in the highly doped leads, a ∼1% variation of the charging energy is observed when a dopant is moved just one lattice spacing within the device. The multi-scale modeling method presented here lays a strong foundation for the understanding of single-atom device structures: essential for both classical and quantum information processing.
本文对单原子晶体管的电子和输运性质进行了详细的理论研究，其中一个磷原子嵌入在单晶晶体管结构中。使用最近报道的确定性单原子晶体管作为参考，该器件的电子结构采用紧束缚模型进行原子级表示，并采用托马斯-费米方法进行自洽模拟通道调制。所使用的多尺度建模方法证实了单电子施主电荷态的充电能，并解释了器件电极的静电环境如何影响施主束缚势，从而影响双电子电荷态的栅压范围。重要的是，尽管器件对高掺杂引线中的掺杂剂有序性相对不敏感，但当掺杂剂在器件内仅移动一个晶格间距时，充电能会观察到约 1%的变化。这里提出的多尺度建模方法为理解单原子器件结构奠定了坚实的基础：对于经典和量子信息处理都是必不可少的。
