引用本文:
【打印本页】   【HTML】   【下载PDF全文】   查看/发表评论  【EndNote】   【RefMan】   【BibTex】
过刊浏览    高级检索
本文已被:浏览 368次   下载 253  
分享到: 微信 更多
Influence of neighboring layers on the interfacial energy of adjacent layers
LeileiLi
CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics, University of Science and Technology of China, Hefei, Anhui 230027, China
摘要:
The binding energy and generalized stacking-fault energy (GSFE) are two critical interface properties of two dimensional layered materials, but 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 (DFT). 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 -2% to 10% change to 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.
关键词:  The generalized stacking-fault energy, The binding energy, Neighboring layers, Adjacent layers, DFT
DOI:
分类号:
基金项目:
Influence of neighboring layers on the interfacial energy of adjacent layers
LeileiLi
CAS Key Laboratory of Mechanical Behavior and Design of Materials, Department of Modern Mechanics, University of Science and Technology of China, Hefei, Anhui 230027, China
Abstract:
The binding energy and generalized stacking-fault energy (GSFE) are two critical interface properties of two dimensional layered materials, but 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 (DFT). 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 -2% to 10% change to 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:  The generalized stacking-fault energy, The binding energy, Neighboring layers, Adjacent layers, DFT