Lei-lei Li, Shuo Feng. Influence of Neighboring Layers on Interfacial Energy of Adjacent Layers[J]. Chinese Journal of Chemical Physics , 2019, 32(6): 693-700. doi: 10.1063/1674-0068/cjcp1812291
Citation: Lei-lei Li, Shuo Feng. Influence of Neighboring Layers on Interfacial Energy of Adjacent Layers[J]. Chinese Journal of Chemical Physics , 2019, 32(6): 693-700. doi: 10.1063/1674-0068/cjcp1812291

Influence of Neighboring Layers on Interfacial Energy of Adjacent Layers

doi: 10.1063/1674-0068/cjcp1812291
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  • Corresponding author: Shuo Feng, E-mail: sfeng18@ustc.edu.cn
  • Received Date: 2018-12-25
  • Accepted Date: 2019-02-13
  • Publish Date: 2019-12-27
  • The binding energy and generalized stacking-fault energy (GSFE) are two critical interface properties of two dimensional layered materials, and it is still unclear how neighboring layers affect the interface energy of adjacent layers. Here, we investigate the effect of neighboring layers by comparing the differences of binding energy and GSFE between trilayer heterostructures (graphene/graphene/graphene, graphene/graphene/boron nitride, boron nitride/graphene/boron nitride) and bilayer heterostructures (graphene/graphene, graphene/boron nitride) using density functional theory. The binding energy of the adjacent layers changes from -2.3% to 22.55% due to the effect of neighboring layer, with a very small change of the interlayer distance. Neighboring layers also make a change from -2% to 10% change the GSFE, depending on the property of the interface between adjacent layers. In addition, a new simple expression is proven to describe the GSFE landscape of graphene-like structure with high accuracy.

     

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