Thermal Conductivity of Stacked Hexagonal Boron Nitride (hBN) and Graphene – A Molecular Dynamics Approach

Developing solutions to keep up with the needs of increased power output of contemporary microprocessors is an ongoing challenge in the electronics industry. As such, thermal interface materials, which act as a filler to smooth out the contact imperfections between heat source and heat sink have been an important area of research. Two‒dimensional (2D) materials may be a solution to having a material that has high thermal conductivity, flexibility, and a long service life. Although highly thermally conductive, the electrical conductivity graphene makes it unsuitable for use directly adjacent to the active layer in electronics. Hexagonal boron nitride (hBN) has attracted attention for use as an insulating layer due to its structural similarity to graphene with a lattice mismatch of only 1.8%. In this research, equilibrium molecular dynamics (EMD) via the Green‒Kubo (GK) method is used to calculate the thermal conductivity of a hexagonal boron nitride/graphene (hBN/Gr) heterostructure. It is thought that replacing the secondary hBN layer would increase the thermal conductivity of the structure.