DFT Studies of the Electronic and Optical (Absorption) Properties of Hybrid Double-walled Carbon Boron-nitride Nanotubes for Optoelectronics Applications

摘要

This work explored the effects of applying an external electric field and the effects of non-metallic oxide gas adsorption (NMGA) on the electronic properties of the pristine armchair form of double-walled carbon boron-nitride nanotubes (DWCBNNT). During optimization, the DWCBNNT was found to be highly stable with inter-walled distance (IWD) of 3.0nm, 2.5 nm, and 1.5 nm respectively, the nanotube was also found to be symmetric on the chiral translation vector. The effects on the electronic properties were studied across the IWD of 3.0 nm, 2.5 nm, and 1.5 nm. From the results discussed, it was revealed that DWCBNNT demonstrates semiconducting behavior under these IWD variations. Under different IWD of 3.0 nm, 2.5 nm, and 1.50 nm, band gaps of 3.3 eV, 1.79 eV, and 0.81 eV were observed. To further understand the efficiency of the fabricated armchair D WCBNNT structure, we studied the effects of applying an external electric field of 0.1 V/A with different IWD, results revealed that applying the electric field transverse to all the three configurations of the nanotubes does not change the structure of nanotubes. The DWCBNNT system showed a very sensitive behavior when CO_2 is adsorbed, this changes its electronic property from semiconducting to metallic as such it can be regarded as a potential candidate for automatic switch sensors for automobile air cooling systems.