Theoretical design of nano-graphene devices by the first-principles simulations

基于纳米茂金属的边缘态作为一种独特的费米面效应的物理基础，我们利用包括密度泛函理论在内的第一性原理计算方案所给出的有效理论，从理论上分析了纳米茂金属器件的导电性质。我们发现，当利用石墨烯-电极界面和石墨烯-衬底界面的受控形成来改变形成导电通道的纳米石墨烯的边缘结构时，器件的特性是可控的。我们提出了利用外加静电场、引入化学物种和形成界面来控制石墨烯器件的方法。

Based on the physics of the edge states appearing as a unique Fermi-surface effect of nanographene microscopically fabricated, we analyzed conduction properties of nanographene devices theoretically, using effective theories given by the first-principles calculation scheme including the density functional theory. We have found that characteristics of devices are controlled, when edge structures of nanographene forming conduction channels are modified by utilizing controlled formation of graphene-electrode interfaces and graphene-substrate interfaces. We have proposed methods to control graphene devices by utilization of applied static electro-magnetic field, introduction of chemical species, and interface formation.