Electronic properties of pure and hydrogenated BSb nanosheets:A density functionaltheory study

Electronic properties of pure and hydrogenated BSb nanosheets were studied using DFT. Hydrogenwas adsorbed on the BSb nanosheet with adsorption energy of -۱.۰۳ eV. Both structures exhibit direct band gapand semiconducting properties. But in the hydrogenated structure substantial changes were observed for theVBM and CBM.

کلیدواژه ها:

BSb ، Electronic ، density functional theory ، Hydrogen storage