Abstract
Bilayer graphene has been a subject of intense study in recent years. We extend a structural phase field crystal method to include an external potential from adjacent layer(s), which is generated by the corresponding phase field and changes over time. Moreover, multiple layers can be added into the structure. Using the thickness of the boundaries between different stacking variants of the bilayer structure as the key parameter, we quantify the strength of the adjacent layer potential by comparing it with atomistic simulation results. Then, we test the multiple graphene structures, including bilayers, triple layers, and up to 6 layers. We find that in addition to the initial conditions, the manner in which new layers are added into the structure affects the layout of the atomic configuration. Finally, we simulate the case of twisted stacking bilayer graphene under the “magic angle 1.1° ”, and our results help identify the key physical ingredients to predict what relaxations may occur.
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