Investigation of the electronic and thermoelectric properties of nitrogen chains doping SWCNT: Ab initio study

Abstract

In this work, we investigate the electronic and thermoelectric properties of CN, C 2 N 2 and C 4 N 2 nanotubes resulting from doping of Nitrogen atoms, three and two N-zigzag chains on small (3,3) single walled carbon nanotube (SWCNT) respectivelly. All calculations were performed via DFT theory using WIEN2K code. For the calculations of electronic structure, we perform GGA with TB-mBJ exchange potential and for the thermoelectric calculations were performed in semi-classical Boltzmann transport theory. Our results show that all structures are energetically stable. The electronic behaviour of (3,3) SWCNT transforms from semiconductor to metal in CN nanotube and to topological Weyl semimetal (WSM) state for C2N2 and C4N2 nanotubes. The thermoelectric properties such as electrical conductivity, Seebeck coefficient and power factor are calculated, the results show that the N-doping enhancing the thermoelectric properties of pristine nanotube. The electronic and thermoelectric properties of nitrogen doping SWCNT show promising candidate toward electronic and thermoelectric devices.