Two-dimensional type-II MSi2N4/InS (M = Mo, W) heterostructures for photocatalysis

Li Shi; Wangping Xu; Xia Qiu; Xiaoliang Xiao; Haoran Wei; Yuanhao Duan; Rui Wang; Jing Fan; Xiaozhi Wu

doi:10.1063/5.0167993

journal article Sep 25, 2023

Two-dimensional type-II MSi2N4/InS (M = Mo, W) heterostructures for photocatalysis

Li Shi

Wangping Xu

Xia Qiu Xiaoliang Xiao

Applied Physics Letters Vol. 123 No. 13 · AIP Publishing

View at Publisher Save 10.1063/5.0167993

Abstract

Recently, two-dimensional (2D) ternary monolayer MSi2N4 (M = Mo, W) was synthesized by chemical vapor deposition. However, monolayer MSi2N4 (M = Mo, W) has an indirect bandgap, which seriously hinders its application in optoelectronic devices. Herein, we propose two MSi2N4/InS (M = Mo, W) van der Waals heterojunctions (vdWHs) possessing type-II band alignments by first-principles. Our results indicate that these vdWHs achieve an indirect-to-direct bandgap transition and exhibit fascinating optical absorption spectra in the range of visible light. Moreover, the light absorption efficiencies of both vdWHs are significantly strengthened, and the intrinsic electric field of vdWHs can effectively promote the separation of photogenerated electron–hole pairs. In particular, the most significant electron mobility of MSi2N4/InS (M = Mo, W) vdWHs is up to 6.6 × 103 cm2 V−1 s−1, demonstrating their considerable potential for optoelectronic device applications. Notably, MSi2N4/InS (M = Mo, W) vdWHs can facilitate water splitting due to their suitable band edges. Therefore, our findings demonstrate two 2D MSi2N4/InS (M = Mo, W) type-II vdWHs with fascinating potentials for photocatalysis.

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Details

Published: Sep 25, 2023
Vol/Issue: 123(13)

Authors

L

Li Shi