Temperature Dependence of Interfacial Bonding and Configuration Transition in Graphene/Hexagonal Boron Nitride Containing Grain Boundaries and Functional Groups.

Lei Fan,Wenjuan Yao

doi:10.3390/ijms23031433

Abstract

The quasi-three-dimensional effect induced by functional groups (FGo) and the in-plane stress and structural deformation induced by grain boundaries (GBs) may produce more novel physical effects. These physical effects are particularly significant in high-temperature environments and are different from the behavior in bulk materials, so its physical mechanism is worth exploring. Considering the external field (strain and temperature field), the internal field (FGo and GBs) and the effect of distance between FGs and GBs on the bonding energy, configuration transition, and stress distribution of graphene/h-BN with FGo and GBs (GrO-BN-GBs) in the interface region were studied by molecular dynamics (MD). The results show that the regions linked by hydroxyl + epoxy groups gradually change from honeycomb to diamond-like structures as a result of a hybridization transition from sp2 to sp3. The built-in distortion stress field generated by the coupling effect of temperature and tension loading induces the local geometric buckling of two-dimensional materials, according the von Mises stresses and deflection theory. In addition, the internal (FGo and GBs) and external field (strain and temperature field) have a negative chain reaction on the mechanical properties of GrO-BN-GBs, and the negative chain reaction increases gradually with the increase in the distance between FGo and GBs. These physical effects are particularly obvious in high-temperature environments, and the behavior of physical effects in two-dimensional materials is different from that in bulk materials, so its physical mechanism is worth exploring.

Highlights

IntroductionTwo-dimensional material is a kind of low-dimensional structure that has attracted much attention in recent years [1,2,3]
Publisher’s Note: MDPI stays neutralTwo-dimensional material is a kind of low-dimensional structure that has attracted much attention in recent years [1,2,3]
Presented is the investigation of the mechanical properties, interfacial bonding, and configuration transition of graphene/hexagonal boron nitride coupled by grain boundaries and functional groups under the conditions of high temperatures and strain fields

Summary

Introduction

Two-dimensional material is a kind of low-dimensional structure that has attracted much attention in recent years [1,2,3]. It consists of one or several layers of atoms arranged in two-dimensional space or quasi-two-dimensional space with a certain thickness [4,5,6]. Their research indicates that the 3D hydrodynamic flow focusing microfluidic device may be extended to one- and two-dimensional materials to produce controlled hierarchical microfibers, by the controlled combination of different heterostructures to achieve multifunctional applications [11]. Graphene oxide and graphene heterostructures have expanded the functions and application fields of with regard to jurisdictional claims in published maps and institutional affiliations

Methods

Results

Conclusion