where E vaccum represents the vacuum potential and E f ermi is the Fermi energy. influences the dipole moment, which is oriented away from the surface and leads to a decrease in the work function. It is concluded that the work function of the BN doped C 60 sheet is significantly altered upon H 2 O adsorption, primarily due to charge transfer, surface dipole effects, and shifts in the Fermi level. This phenomenon highlights the potential of BN-doped fullerenes as efficient gas sensors for detecting water molecules and other polar gases, making them promising candidates for environmental monitoring and electronic applications.