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本文采用基于密度泛函理论(DFT)的第一性原理计算了铂原子填充扶手椅型石墨烯纳米带(AGNR)中双空位结构的电学性能.计算结果表明:通过控制铂原子的掺杂位置,可以实现纳米带循环经历小带隙半导体一金属一大带隙半导体的相变过程;纳米带边缘位置是铂原子掺杂的最稳定位置,边缘掺杂纳米带的带隙值随宽度的变化与本征AGNR一样可用三簇曲线表示,但在较大宽度时简并成两条曲线,一定程度上抑制了带隙值的振荡;并且铂原子边缘掺杂导致宽度系数Na=3p和3p+1(p是一个整数)的几个较窄纳米带的带隙中出现杂质能级,有效地降低了其过大的带隙值.此外,铂掺杂.AGNR的能带结构对掺杂浓度不是很敏感,从而降低了对实验精度的挑战.本文的计算有利于推动石墨烯纳米带在纳米电子学方面的应用.
In this paper, the first-principles calculations based on density functional theory (DFT) were used to calculate the electrical properties of double vacancies in platinum-filled armchair graphene nanoribbons (AGNRs). The calculated results show that by controlling the doping sites , The nanobelts can be cycled through the phase transition of a metal with a large bandgap in a small bandgap semiconductor. The edge position of the nanoribbons is the most stable position for platinum atom doping. The bandgap values of the edge-doped nanoribbons vary with the width As with the intrinsic AGNR, it can be expressed by three-cluster curve, but degenerate into two curves at larger width, which can restrain the oscillation of the band gap to a certain extent. And the edge doping of platinum atoms leads to the width coefficients Na = 3p and 3p + 1 (p is an integer) several narrower nanoribbon band gap appears impurity level, effectively reducing its excessive band gap value.In addition, the band structure of platinum doped AGNR on the doping concentration Is not very sensitive, thus reducing the challenge to experimental accuracy.The calculation of this paper is helpful to promote the application of graphene nanoribbons in nanoelectronics.