Hydrogen evolution reaction activity of III-V heterostructure nanowires

Abstract

III-V materials have gained great interest in materials science community since a few decades due to their versatile properties. Experimenting with the crystal phase, dimensional confinement, chemical environment and external conditions open-up a window to finely tune the properties of material of interest at atomic scale. The density functional theory-based investigation of III-V semiconductors under heterostructure nanowire configuration is presented with specific focus on the electronic dispersion and band alignment. The combination of GaSb core having triangular(T)/circular(R) cross-sections with GaP and GaAs shells reveal formation of type-II heterostructure with moderate electronic band gap suggesting promising application in photocatalysis and photovoltaics. Motivated by these results, we have investigated the catalytic activity of the heterostructure nanowires towards hydrogen evolution reaction (HER). Interesting results showing reliable HER activity over different surface sites of the nanowires evidently approve their importance as an active HER catalyst. Furthermore, being within nano regime, the present systems suggest cost-effective production of HER catalyst as compared to the conventional novel metal-based catalysts.