Novel one- and two-dimensional InSbS3 semiconductors for photocatalytic water splitting: The role of edge electron states

Abstract

Photocatalytic water splitting has become a promising technology to solve environmental pollution and energy shortage. Exploring stable and efficient photocatalysts are highly desired. Herein, we propose novel low-dimensional InSbS3 semiconductors with good stability based on density functional theory. Such InSbS3 structures could be obtained from their bulk crystal by suitable exfoliation methods. Our calculations indicate that two-dimensional (2D) and one-dimensional (1D) InSbS3 nanostructures have moderate band gaps (2.54 and 1.97 eV, respectively) and suitable band edge alignments, which represents sufficient redox capacity for photocatalytic water splitting. 2D InSbS3 monolayer possesses oxygen evolution reaction (OER) activity and 1D InSbS3 single-nanochain possesses hydrogen evolution reaction (HER) activity under acidic conditions. Interestingly, two edge electron states can be introduced when the dimension of InSbS3 is reduced from 2D to 1D and the new electron states can exist in arbitrary-width nanoribbons, which can effectively promote the process of HER. Moreover, InSbS3 monolayer and single-nanochain also exhibit large solar-to-hydrogen efficiency, high carrier mobility, and excellent optical absorption properties, which can facilitate the process of photocatalytic reactions. Our findings can stimulate the synthesis and applications of low-dimensional InSbS3 semiconductors for overall water splitting.