Abstract
Based on first-principle calculations, electronic properties and photocatalytic performance of MoSi 2 N 4 /CrS 2 heterostructure are studied systematically. Our results show that MoSi 2 N 4 /CrS 2 van der Waals heterostructure possesses an indirect band gap of 1.52 eV. The layer-projected band structures combined with PDOS have confirmed a type-II band alignment, which can effectively reduce the photogenerated carrier recombination. The heterostructure's band edges can cross the redox potential of water decomposition at pH = 0. Compared with two individual monolayers, the optical absorption in visible light region is improved. Moreover, the heterostructure possesses a high solar-to-hydrogen efficiency up to 39.81%. Hence, our results provide useful guidance for MoSi 2 N 4 -based heterostructure design and applications. • MoSi 2 N 4 /CrS 2 vdW heterostructure possesses a type-II band alignment. • MoSi 2 N 4 /CrS 2 vdW heterostructure can be used as photocatalyst for water splitting. • MoSi 2 N 4 /CrS 2 vdW heterostructure has a high STH efficiency (39.81%).
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