吸附缺陷对armchair型石墨烯纳米条带输运性质的影响

Effect of Adatom Defect on the Transport Properties of Armchair Graphene Nanoribbon

本文基于第一性原理研究了单个氢原子吸附缺陷对armchair型石墨烯纳米条带电子输运性质的影响。研究发现,吸附缺陷使armchair型石墨烯纳米条带在费米面附近的导电性有所降低,但透射能隙依然存在。缺陷对透射抑制的强弱与其吸附位置有关。在完整石墨烯纳米条带的布洛赫波函数分布几率较大处引入缺陷对电子输运的阻碍作用较大。对于布洛赫波函数分布相同的情况,吸附位置越靠近石墨烯纳米条带中心,则对电子输运的阻碍作用越大。

Based on first-principles calculation of the transport properties,the electronic transport properties of an armchair graphene nanoribbon with an adatom defect were investigated.The results indicated that the conductivity decreases near Fermi energy due to the defect,but the transmission gap still exists.The effect of the defect on the electronic transport properties is dependent on the adsorption locations.If the adatom is located at the carbon atom with the relatively large distribution probability of the Bloch wave function,the electron transmission will be suppressed intensely.In the case of the same distribution probability of the Bloch wave function,the closer the adsorption site is to the center of graphene nanoribbon,the greater the suppression acted on the transmission.