Structure and electronic properties of single-walled C3N nanotubes.

One-dimensional nanotubes have become an indispensable ideal candidate material for nano-device applications due to their excellent and unique electronic, mechanical, and thermal properties. By the first-principles method of density functional theory, we have theoretically investigated the structural stability, electronic properties, carrier mobility, and Poisson's ratio of C 3 N single-walled nanotubes (C 3 NSWNT). We find that C 3 NSWNT is stable and the ground state of the system is non-magnetic. The electronic properties and carrier mobilities of C 3 NSWNT can be adjusted by diameter and edge engineering. The electron mobility of (n,n) armchair C 3 NSWNT (A-C 3 NSWNT) is lower than that of (n,0) zigzag C 3 NSWNT (Z-C 3 NSWNT), but the hole mobility of (n,n) A-C 3 NSWNT is higher than that of (n,0) Z-C 3 NSWNT. Moreover, both A-C 3 NSWNT and Z-C 3 NSWNT can transfer from semiconductor to metal by tuning the electric field, and Z-C 3 NSWNT is more sensitive to the applied electric field than A-C 3 NSWNT due to smaller energy gap. But only A-C 3 NSWNT can transfer from semiconductor to metal by tuning strain, and be more suitable to the application in nano electromechanical switching devices. These research results may provide some theoretical support for the potential application and development of nanoelectronic devices based on C 3 NSWNT. • The pentagonal C 3 N nanotube is stable both in kinetics and thermodynamics. • The electronic properties and carrier mobilities of C 3 N nanotube can be adjusted by diameter and edge engineering. • An applied external electric field can transform the both armchair and Zigzag C 3 N nanotubes from semiconductor to metal. • Only armchair C 3 N nanotube can transfer from semiconductor to metal by strain. [ABSTRACT FROM AUTHOR]