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In this work, based on density functional calculations, the structural, electronic, interfacial and optical performances of the two-dimensional van der Waals (vdW) heterostructure formed by ZnO and GaN are addressed. Theheterostructure possesses a type-II band structure and decent band edge positions which can separate thephotogenerated electron–holes pairs constantly for redox reaction of the water splitting at pH 0 and 7. Thecharge-density difference and potential drop across the interface of the heterostructure are investigated, whichcan result a built-in electric field to prevent the recombination of the photogenerated electron–holes. Besides, thehigh mobility of electrons about 3004.49 cm2·V−1·s−1 is found in the heterostructure along the transport direction. The heterostructure also has excellent optical absorption performance, which can be mediated by theexternal strain. This study offers guidelines for the design of vdW heterostructures used as photocatalysts forwater splitting
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