Department of Physics, Michigan Technological University, Houghton, Michigan 49931, USA.
Nanoscale. 2012 Sep 7;4(17):5490-8. doi: 10.1039/c2nr31310c. Epub 2012 Aug 2.
We report the results of a theoretical study of graphene/BN/graphene and BN/graphene/BN trilayers using the van-der-Waals-corrected density functional theory in conjunction with the non-equilibrium Green's Function method. These trilayer systems formed from graphene and BN exhibit distinct stacking-dependent features in their ground state electronic structure and response to an applied electric field perpendicular to the trilayer planes. The graphene/BN/graphene system shows a negligible gap in the electronic band structure that increases for the AAA and ABA stackings under an external electric field, while the zero-field band gap of BN/graphene/BN remains unaffected by the electric field. When both types of trilayer systems are contacted with gold electrodes, a metal-like conduction is predicted in the low-field regime, which changes to a p-type conduction with an increase in the applied perpendicular bias field.
我们报告了使用范德瓦尔斯修正密度泛函理论结合非平衡格林函数方法对石墨烯/BN/石墨烯和 BN/石墨烯/BN 三层膜系统的理论研究结果。这些由石墨烯和 BN 组成的三层膜系统在其基态电子结构和对垂直于三层膜平面的外电场的响应方面表现出明显的堆叠依赖性特征。在外部电场下，石墨烯/BN/石墨烯系统的电子能带结构中几乎没有能隙，而对于 AAA 和 ABA 堆叠，能隙会增加，而 BN/石墨烯/BN 的零场能带隙不受电场影响。当这两种类型的三层膜系统与金电极接触时，在低场区域预测出金属样的传导，随着外加垂直偏置场的增加，传导变为 p 型传导。
