O41] Missing aspects in the structural phases of TMB4 tetraborides (TM = Cr and W): First-principles calculations and experimental verifications

Abstract

The structural and electronic properties of nanotubes based on C2N sheet known as nitrogenated holey graphene are investigated using density functional theory. The cohesive and strain energies, electronic band structures, total and partial density of states of the armchair and zigzag nanotubes constructed by rolling up nitrogenated holey graphene are calculated. The calculated cohesive energies indicate that the zigzag nitrogenated holey nanotubes are more stable than the armchair ones. The energetic stability of the considered nanotubes increases with increasing tube diameter. It is found that both armchair and zigzag nitrogenated holey nanotubes show semiconducting properties similar to nitrogenated holey graphene sheet. The semiconducting properties of nitrogenated holey nanotubes are dependent on the tube size and chirality. The results provide new insight into nanomaterials for use in emerging nanoelectronic devices.