Влияние наночастиц карбида гафния на эмиссионные свойства квази-2D-графен/нанотрубной пленки: исследование из первых принципов

Using computer materials science methods based on first-principles approaches and high-performance computing, we have studied the effect of hafnium carbide (HfC) nanoparticles on the emission properties of graphene/nanotube hybrid films. The optimal distance between graphene/nanotube structures in the composition of the hybrid film and the optimal mass fraction of HfC nanoparticles, which provide the greatest reduction in the electron work function, have been established. It has been found that partial charge transfer from the nanoparticle HfC to the carbon framework leads to changes in the density of electronic states, resulting in a change of both the Fermi energy and the height of the potential barrier for the emitting electron change, which leads to a decrease in the work function of the electron by 8–10%.