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[en] Highlights: • Boron doped carbon nanotube has been analyzed as HBr gas sensor. • DFT based ATK-VNL and Gaussian approach has been used to verify the sensing. • B-CNT shows lowering of bandgap, both in terms of molecular orbital and bandstructure. • HBr sensitivity on CNT and B-CNT results different conductance behavior. • Mulliken population and NBO analysis confirms the charge transfer. 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.