Department of Civil and Architectural Engineering, City University of Hong Kong, Tat Chee Avenue, Kowloon, Hong Kong.
Phys Chem Chem Phys. 2012 Aug 28;14(32):11478-83. doi: 10.1039/c2cp41210a. Epub 2012 Jul 17.
Based on certain single layer armchair h-BNC heterostructures, six molecular devices with different positions of single vacancy atoms are investigated to explain the modulating process of negative differential resistance (NDR) behaviors and rectifying performance. The results show that NDR behaviors can be observed clearly with vacancy atoms near the interface of graphene nano-ribbon and BN nano-ribbon, and rectifying performance can be enhanced obviously when there are vacancy atoms in the moiety of the BN nano-ribbon. The first-principles analysis of the microscopic nature reveals that strength of electronic transmission, evolutions of molecular orbitals and distributions of molecular states are the intrinsic responses to these transport properties.
基于某些单层扶手椅 h-BNC 异质结构，研究了六个具有不同单空位原子位置的分子器件，以解释负微分电阻（NDR）行为和整流性能的调制过程。结果表明，在石墨烯纳米带和 BN 纳米带界面附近有空位原子时，可以清楚地观察到 NDR 行为，而当 BN 纳米带的部分有空位原子时，可以明显增强整流性能。微观性质的第一性原理分析表明，电子传输强度、分子轨道的演化和分子态的分布是对这些输运性质的内在响应。
