First-principles studies on the electronic and thermal transport properties of twin graphene and its analogues

Abstract The novel two-dimensional (2D) carbon allotropes with various carbon networks have provided an unprecedented platform to explore fascinating device applications beyond graphene. In this work, the electronic and thermal transport properties of the twin graphene and its structural analogues, i.e., γ -graphyne, twin T-graphene, and twin 4–8 graphene, have been systematically revealed through first-principles calculations. Our results confirm the energetic and dynamical stability of the twin graphene family, and the intrinsic semiconducting nature of these 2D carbon sheets superior to graphene. Based on the solution of the phonon Boltzmann transport equation, the evaluated thermal conductivity of the considered 2D carbon sheets indicates that the absence of acetylenic linkages in carbon networks leads to a relatively enhanced heat transfer capacity, i.e., a higher thermal conductivity in the twin graphene family than the γ -graphyne case. More interestingly, a way to effectively tune thermal transport properties in the twin graphene family has been proposed via the utilization of atom-embedded carbon nanocages. Our results indicate that a notable 63.8% reduction in thermal conductivity can be achieved for twin graphene through the embedding of Ti atoms into the nanocages, exhibiting great potential for robust thermal management in low-dimensional carbon networks.