Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831, USA.
Department of Physics and Graphene Research Institute, Sejong University, Seoul 143-747, Korea.
Phys Rev Lett. 2015 Jul 3;115(1):015502. doi: 10.1103/PhysRevLett.115.015502. Epub 2015 Jul 2.
Bilayer graphene (BLG) with a tunable band gap appears interesting as an alternative to graphene for practical applications; thus, its transport properties are being actively pursued. Using density functional theory and perturbation analysis, we investigated, under an external electric field, the electronic properties of BLG in various stackings relevant to recently observed complex structures. We established the first phase diagram summarizing the stacking-dependent gap openings of BLG for a given field. We further identified high-density midgap states, localized on grain boundaries, even under a strong field, which can considerably reduce the overall transport gap.
双层石墨烯(BLG)具有可调带隙,作为一种替代石墨烯的材料,在实际应用中具有很大的潜力,因此其输运性质受到了广泛的关注。本文采用密度泛函理论和微扰分析方法,在外电场作用下,研究了与最近观察到的复杂结构相关的各种堆叠方式下 BLG 的电子性质。我们建立了第一个相位图,总结了给定电场下 BLG 的堆叠依赖的带隙开启。此外,我们还发现了高密度的带隙中间态,即使在强电场下,这些态也局限在晶粒边界上,这会大大降低整体的输运带隙。