Exploring the interfacial thermal resistance and mechanical properties of hybrid C${}_3$N-BC${}_3$

Present study focuses on the interfacial thermal resistance (ITR) and mechanical properties of hybrid C${}_3$N-BC${}_3$ structure utilizing molecular dynamics (MD) simulation. According to the results, various vacancy atoms types (B, N and C) dramatically affect the ITR of hybrid C${}_3$N-BC${}_3$. As the vacancy defects are positioned throughout the entire or interface of hybrid C${}_3$N-BC${}_3$ structure, the ITR of hybrid C${}_3$N-BC${}_3$ rises. The influence of C atom vacancy defect on the ITR of hybrid C${}_3$N-BC${}_3$ is higher compared to others. In addition, the vacancy defects located along the interface have more effect on the ITR than those located throughout the entire of hybrid C${}_3$N-BC${}_3$. Uniaxial tensile test results indicated that hybrid C${}_3$N-BC${}_3$ demonstrates high mechanical properties. The mechanical properties of hybrid C${}_3$N-BC${}_3$ are conducted for different temperatures and strain rates varying between 1-1200 K and 10${}^7$-10${}^9$ s${}^{-1}$, respectively. As temperature falls to 1 K and the strain rate rises to 10${}^9$ s${}^{-1}$, the mechanical properties of this hybrid structure gradually increase. At high temperature, the strain rate influences on the mechanical properties of hybrid C${}_3$N-BC${}_3$ are more pronounced. Furthermore, the influences of temperatures on the mechanical properties of hybrid C${}_3$N-BC${}_3$ increase at low strain rate. The mechanical properties of hybrid C${}_3$N-BC${}_3$ structure are examined with B, N and C atoms vacancy defects positioned throughout the entire of structure. When the concentrations of defects rise to 3%, the mechanical properties of defective hybrid C${}_3$N-BC${}_3$ decrease. C atom vacancy defect shows the most effect on the mechanical properties, while B atom vacancy defect indicates the least effect. Furthermore, the vacancy defects located throughout the interface have less effect on the mechanical properties than the ITR. Finally, the results of this study make aforementioned structure a splendid competitor for thermo-mechanical practice of 2D-based hybrid structures.