A DFT study on the functionalization of a BN nanosheet with PCX, (PCÂ =Â phenyl carbamate, XÂ =Â OCH3, CH3, NH2, NO2 and CN)

► Reaction of some organo-azo molecules with BN sheet is investigated using DFT. ► Reaction energies (Er) have been calculated to be in the range of 0.19 to 0.35. ► Er enhances, increasing the electron withdrawing characteristic of the functionals. ► The reaction may impede the field electron emission from the sheet surface.