基于扩展Huckel理论的石墨烯纳米电子学原子模型
An Extended Huckel Theory based Atomistic Model for Graphene Nanoelectronics
摘要：
提出了一种基于自旋限制扩展休克尔理论（EHT）的原子模型来模拟石墨烯器件的电子结构和I-V特性。该模型被应用到锯齿形和扶手椅型石墨烯纳米带（GNR），有和没有氢钝化，以及双层石墨烯。进一步计算了纳米带宽度方向和双层方向上的电场，以显示电子结构的改变。最后，EHT哈密顿量和NEGF（非平衡格林函数）的形式主义被用于顺磁锯齿形GNR显示2 e2/h的量子电导。
英文摘要：
An atomistic model based on the spin-restricted extended Huckel theory (EHT) is presented for simulating electronic structure and I-V characteristics of graphene devices. The model is applied to zigzag and armchair graphene nano-ribbons (GNR) with and without hydrogen passivation, as well as for bilayer graphene. Further calculations are presented for electric fields in the nano-ribbon width direction and in the bilayer direction to show electronic structure modification. Finally, the EHT Hamiltonian and NEGF (Nonequilibrium Green's function) formalism are used for a paramagnetic zigzag GNR to show 2e2/h quantum conductance.
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