Cavendish Laboratory, Theory of Condensed Matter Group, University of Cambridge, JJ Thomson Avenue, Cambridge CB3 0HE, United Kingdom.
ACS Nano. 2013 May 28;7(5):4578-85. doi: 10.1021/nn401322t. Epub 2013 May 3.
Advances in the realization of hybrid graphene/h-BN materials open new ways to control the electronic properties of graphene nanostructures. In this paper, the structural, electronic, and transport properties of heterojunctions made of bare zigzag-shaped h-BN and graphene ribbons are investigated using first-principles techniques. Our results highlight the potential of graphene/h-BN junctions for applications in spintronic devices. At first, density functional theory is used to detail the role played by the edge states and dangling bonds in the electronic and magnetic behavior of h-BN and graphene ribbons. Then, the electronic conductance of the junction is computed in the framework of Green's function-based scattering theory. In its high-spin configuration, the junction reveals a full spin polarization of the propagating carriers around the Fermi energy, and the magnitude of the transmission probability is predicted to be strongly dependent on the relative orientation of magnetic momenta in the leads.
杂化石墨烯/六方氮化硼材料的研究进展为控制石墨烯纳米结构的电子性质开辟了新途径。本文采用第一性原理方法研究了由裸露的锯齿形六方氮化硼和石墨烯带组成的异质结的结构、电子和输运性质。我们的研究结果突出了石墨烯/六方氮化硼结在自旋电子器件中的应用潜力。首先，密度泛函理论详细描述了边缘态和悬空键在六方氮化硼和石墨烯带的电子和磁性行为中的作用。然后，在格林函数散射理论的框架内计算了结的电子电导。在高自旋构型下，结在费米能级附近表现出传播载流子的完全自旋极化，并且预测传输概率的大小强烈依赖于引线中磁矩的相对取向。
