Electronic structures and lattice thermal transport properties of a series of bubble wrap-like carbon sheets

Abstract

Rich two-dimensional (2D) carbon allotropes beyond graphene have provided a platform to design various carbon-based nanostructures with preferred properties for modern nanotechnology. Here, a series of novel bubble wrap-like 2D carbon allotropes, visualized as different 2D arrangements of carbon bubbles (C₃₆ hollow spheres) incorporated into graphene, have been proposed. The effect of the bubble structures, as well as their different in-plane arrangements, on the structural, electronic, and thermal transport properties of the carbon sheet, has been systematically investigated by first-principles calculations and molecular dynamics simulations. The results indicate that the electronic structure of the bubble wrap carbon sheet can be effectively modulated through changing the in-plane arrangement of the carbon bubbles. In addition, the lattice thermal transport capacity of the bubble wrap carbon sheets can be significantly suppressed compared to the pristine graphene. Meanwhile, the evaluated thermal conductivity exhibits anisotropic characteristics and also depends on the specific arrangement of the bubble structures. Therefore, our work suggests a new approach to effectively modulate various properties of graphene by incorporating carbon bubbles along with designed arrangements, implying great potential in future carbon-based nanoelectronic devices and thermal management applications.