Carbon-Based Nanostructures Derived from Bilayer Graphene with Zero Thermal Expansion Behavior

Low or zero thermal expansion (ZTE) materials are suitable for applications requiring low dimensional changes under large temperature variations. Using density functional theory calculations and classical molecular dynamics simulations, we demonstrate that tailoring the density of covalent carbon–carbon interlayer bonds in bilayer graphene tunes its thermal expansion coefficient from negative to positive values at room temperature and, most exciting, causes it to exhibit ZTE behavior in a wide range of temperatures.