Nery Jean Paul, Calandra Matteo, Mauri Francesco
Graphene Laboratories, Fondazione Istituto Italiano di Tecnologia, Via Morego, I-16163 Genova, Italy.
Dipartimento di Fisica, Università di Roma La Sapienza, Piazzale Aldo Moro 5, I-00185 Roma, Italy.
Nano Lett. 2020 Jul 8;20(7):5017-5023. doi: 10.1021/acs.nanolett.0c01146. Epub 2020 Jun 17.
The discovery of superconductivity and correlated electronic states in the flat bands of twisted bilayer graphene has raised a lot of excitement. Flat bands also occur in multilayer graphene flakes that present rhombohedral (ABC) stacking order on many consecutive layers. Although Bernal-stacked (AB) graphene is more stable, long-range ABC-ordered flakes involving up to 50 layers have been surprisingly observed in natural samples. Here, we present a microscopic atomistic model, based on first-principles density functional theory calculations, that demonstrates how shear stress can produce long-range ABC order. A stress-angle phase diagram shows under which conditions ABC-stacked graphene can be obtained, providing an experimental guide for its synthesis.
扭曲双层石墨烯平带中超导电性和相关电子态的发现引发了诸多关注。平带也出现在多层石墨烯薄片中,这些薄片在许多连续层上呈现菱面体(ABC)堆积顺序。尽管伯纳尔堆叠(AB)石墨烯更稳定,但在天然样品中令人惊讶地观察到了包含多达50层的长程ABC有序薄片。在此,我们基于第一性原理密度泛函理论计算提出了一个微观原子模型,该模型展示了剪切应力如何产生长程ABC有序。应力-角度相图显示了在哪些条件下可以获得ABC堆叠的石墨烯,为其合成提供了实验指导。