Two-Dimensional van der Waals β-AsP/InS Heterostructure for Photocatalysts

Two-dimensional van der Waals heterostructures (vdWHs) have enabled various applications to fabricate high-performance optoelectronic devices. Herein, the indirect band gaps of monolayer β-AsP and InS were adopted to construct two-dimensional vdWHs, and their structure stability and electronic properties were systemically investigated by first-principles. Our results show that the β-AsP/InS vdWHs possess a desirable direct band gap with a type-II heterojunction, which exhibits a fascinating light absorption efficiency in the visible range. Moreover, the electron mobility of the β-AsP/InS vdWHs is up to 1.64 × 10³ cm²V^–1s^–1. Notably, the β-AsP/InS vdWHs have fascinating potential for photocatalysis splitting due to suitable band edges. In addition, the β-AsP/InS vdWHs remain with direct band gap and type-II heterojunction alterations within the range from −3% to 1% strain. Our findings provide good β-AsP/InS vdWHs candidates for photocatalysts and optoelectronic applications.