Role of Defects on structural and electronic properties of zigzag C3N nanotubes: A first-principle study

Stable H-Terminated Edges, Variable Semiconducting Properties, and Solar Cell Applications of C3N Nanoribbons: A First-Principles Study

“…Because the 2D nanosheet can be regarded as a precursor of one-dimensional (1D) nanomaterials, which would be cut into nanoribbons or rolled into nanotubes, − the discovery of C 3 N nanosheet brings interests into its 1D-forms, that is, C 3 N nanoribbons (C 3 NNRs) and nanotubes. In the literature, the electronic properties and adsorption abilities of C 3 N nanotubes have been widely investigated, , which exhibit potential applications in chemical sensors , and hydrogen storage. , With respect to the C 3 NNRs, although there is a report on the NC 3 nanoribbons, the investigated structure does not correspond to the experimentally synthesized C 3 N ordered arrangement. It would be noted that the properties of nanoribbons are significantly dependent on the edge structures.…”

The effect of C, Si, N, and P impurities on structural and electronic properties of armchair boron nanotube

“…In all these studies, researchers have found out that the surface buckling is a common phenomenon for the BNTs. Unlike carbon nanotube (CNT) [23], silicon carbide nanotube (SiCNT) [24], C 3 N nanotube [25,26], and g-C 3 N 4 nanotube [27], the BNTs based on the a-sheet are predicted to be metallic [20,21,[28][29][30] and semiconductor for small diameters (diameter \17 Å ) [1,[17][18][19][20].…”

A novel candidate for hydrogen storage: Ca-decorated zigzag C3N nanotube

“…Furthermore, many studies on C 3 N nanotube (C 3 NNT) have newly been done [41e43]. Our previous study showed that defects have impact role on the structural and electronic properties of C 3 NNT [41]. Unconstrained structure optimization of C 3 NNT with an atom vacancy leads to the formation of a new bond, perpendicular to the tube axis and the system is reconstructed to a five-membered and a nine-membered ring with a dangling bond or under-coordinated atom (UA) just around the local defect region [41].…”

“…Unconstrained structure optimization of C 3 NNT with an atom vacancy leads to the formation of a new bond, perpendicular to the tube axis and the system is reconstructed to a five-membered and a nine-membered ring with a dangling bond or under-coordinated atom (UA) just around the local defect region [41]. We also showed that the carbon vacancy (C v ) defect is more stable than the nitrogen vacancy (N v ) defect [41] and respect to CNT, graphene, C 60 , and B 80 [42], C 3 NNT is a better adsorbent for alkali metals (AMs).…”