Ab initio investigation of the SCN− chemisorption of single-walled boron nitride nanotubes

► We explored the adsorption behavior of the SCN− on outer surface BNNTs via DFT. ► We reported the NBO charge distribution of SCN− on BNNTs surface. ► Chemisorptions are observed for SCN− on Al- and Ga-doped BNNTs. ► Notable changes are observed in the electronic properties of BNNT after doping.