锯齿边缘石墨烯纳米带的电子输运性质-凝聚态物理专业论文.docxVIP

中文摘要锯齿边缘石墨烯纳米带的电子输运性质 中文摘要 锯齿边缘石墨烯纳米带的电子输运性质 II II 关键词：石墨烯纳米带；非平衡格林函数；密度泛函理论；自旋输运；负微分电 阻 作 者：梅光全 指导教师：王雪峰 Electronic T Electronic Transport in Zigzag Graphene Nanoribbons ABSTRACT PAGE PAGE IV Electronic Transport in Zigzag Graphene Nanoribbons ABSTRACT In this thesis, within the framework of density functional theory and non-equilibrium Green’s function method integrated in software ATK (Atomistix ToolKits), we study the electronic structure and charge and spin transport properties of zigzag graphene nanoribbons based on the Landauer-B ttiker theory in the atomistic scale. We systematically study the effect of the ribbon width and doping on the electron transport. We present some interesting results in the following. The thesis is organized as follows. At first I review the recent advances in carbon material, including the discovery of graphene, its fabrication and unique electronic structure. Then I introduce the ab initio density functional theory and the non-equilibrium Greens function theory for quantum transport. Finally, I present the research work carried out during my graduate study. We have calculated the electronic structure of zigzag graphene nanoribbon and the effect of spin. The graphene nanoribbon appears metallic if the spin effect is not taken into account. After taking into account the contribution from electronic spin, we observe a gap opened between the conduction and valence bands and a semiconductor nanoribbon. We have systematically studied the electronic transport in symmetric and asymmetric zigzag graphene nanoribbons. After taking the spin effect into account, the calculation shows that the ribbon width (and symmetry) plays an important role in the spin transport properties. The current-voltage (I-V) curve is linear in asymmetric nanoribbon (odd width), and it is nolinear in symmetric nanoribbon (even width) with possible zero current regime. In addition, the current saturates with increasing bias voltage. The result suggests that the zi