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Influence of Neighboring Layers on Interfacial Energy of Adjacent Layers
Lei-lei Li1, Shuo Feng*2
1.CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics, University of Science and Technology of China, Hefei 230027, China;2.Hefei National Laboratory for Physical Sciences at the Microscale, Collaborative Innovation Center of Chemistry for Energy Materials, CAS Center for Excellence in Nanoscience, School of Chemistry and Materials Science, University of Science and Technology of China, Hefei 230026, China
Abstract:
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.
Key words:  Generalized stacking-fault energy, Binding energy, Neighboring layers, Adjacent layers, Density functional theory
FundProject:
近邻层对相邻层界面能的影响
李磊磊1, 冯 硕*2
1.中国科学技术大学近代力学系,中国科学院材料力学行为和设计重点实验室,合肥 230026;2.中国科学技术大学化学与材料科学学院,合肥微尺度物质科学国家研究中心,能源材料化学协同创新中心,中国科学院纳米科学卓越创新中心,合肥 230026
摘要:
本文采用密度泛函理论比较了三层异质结(石墨烯/石墨烯/石墨烯,石墨烯/石墨烯/氮化硼和氮化硼/石墨烯/氮化硼)和双层异质结(石墨烯/石墨烯,石墨烯/氮化硼)的结合能和广义堆垛能的差异,以研究近邻层的影响. 由于近邻层的影响,相邻层结合能会有从-2.3%到22.55%的变化,但层间距的变化很小. 此外近邻层也会影响相邻层的广义堆垛能,变化值从-2%到10%,具体的变化值依赖于相邻层的性质.
关键词:  广义堆垛能,结合能,近邻层,相邻层,密度泛函理论
DOI:10.1063/1674-0068/cjcp1812291
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