Mechanical and thermal transport in nanoporous graphene-like BC6N

Tóm tắt

This work analyzes the thermal transport (TT) and mechanical properties (MP) of nanoporous graphene-like BC₆N monolayer utilizing non-equilibrium molecular dynamics (NEMD) and molecular dynamic (MD) simulations. Herein, the heat transfer and mechanical of nanoporous graphene-like BC₆N membrane with various circle-pore size defects are systematically reviewed and numerically examined. The results show that the BC₆N sheet has a balance on mechanical properties in two directions under biaxial tension as changing pore size from D = 2.0 to D = 7.0 nm. Young's modulus and ultimate strength of BC₆N monolayer with a circle pore decrease when the pore size increases. The trending laws are also shown to predict the mechanical parameters of the porous BC₆N sheet. Besides, the thermal conductivity (TC) of the monolayer BC₆N with a smaller pore size is much higher than that of the sample with a bigger pore size due to higher energy loss. Changing pore size can adjust the TC and 2D temperature distribution around the circle-pore. Furthermore, the pristine BC₆N TC is more heightened than the defective ones. The study results confirm that 2D-BC₆N has outstanding optical, electronic, thermal transport, and mechanical characteristics. It is particularly inspiring for further experimental and theoretical works that advance different technological applications, such as gas sensors, nanoelectronics, and optoelectronic devices. It helps for real-time monitoring, which is critical to improving safety and efficiency in marine and air transportation infrastructure.

Keywords: 2D-BC₆N, mechanical, thermal transport, energy.