화학공학소재연구정보센터
Chemical Physics Letters, Vol.667, 199-205, 2017
Electron transport in HBr adsorbed boron doped carbon nanotube
A 10,0 pristine as well as boron doped zigzag single walled carbon nanotube has been analyzed as possible HBr sensor using DFT based ab-initio approach. The variation in band structures, Mulliken charge, NBO charge, binding energy and conductance variation has been analyzed. The CNT observes a lowering of bandgap in presence of HBr molecule near its surface and reduces the metallicity of Boron doped CNT. The B-CNT shows semiconducting to metallic transition and on introducing the HBr molecule near the surface, changes its conductance drastically. Strong physisorption is observed for HBr over B-CNT surface as a consequence of electrostatic interaction. (C) 2016 Elsevier B.V. All rights reserved.