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Abstract
Photocatalytic water splitting facilitates the generation of green hydrogen energy by transforming renewable solar energy into chemical energy. This paper investigated the electronic, optical, and photocatalytic properties of AlSb/ZnO van der Waals (vDW) heterostructure using density functional theory. AlSb/ZnO, a semiconductor heterostructure with an indirect bandgap, was energetically stable with a formation energy of −0.4 eV as well as dynamically and thermally stable. The band edges of the 2D heterostructure maintained the essential redox energy levels for complete water splitting, allowing hydrogen and oxygen generation. Moreover, the heterostructure exhibited a high absorption coefficient in the visible region of the solar spectrum compared to the individual AlSb and ZnO monolayers. We revealed low barrier potential at neutral pH conditions for oxygen and hydrogen evolution reactions from the Gibbs free energy calculation without any external potential. Our study additionally showed the solar-to-hydrogen efficiency of 27.93% and a carrier utilization efficiency of 42.83%, indicating the AlSb/ZnO heterostructure as an excellent water splitting photocatalyst with remarkable potential for fuel cells and energy storage applications.
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