Tunable electronic and optical properties of a type-II GaP/SiH van der Waals heterostructure as photocatalyst: A first-principles study

Abstract

In this study, a novel GaP/SiH heterostructure was successfully predicted and constructed. Subsequently, an in-depth and systematic investigation was conducted to explore its structural, electronic, transport and optical properties. The calculated structural performance results revealed that the GaP/SiH heterostructure was a typical type-II van der Waals heterostructure, exhibiting excellent energy stability, mechanical stability and thermodynamic stability. In particular, the formation of the GaP/SiH heterostructure significantly reduced the bandgap of the materials to 2.24eV, and the type-II energy band arrangement effectively suppressed the recombination of photogenerated carriers. Furthermore, the biaxial and vertical strains could finely modulate the electronic structure of the GaP/SiH heterojunction. The electron mobility of the GaP/SiH heterostructure was measured to be 1573.91 cm2 V⁻1 s⁻1, indicating its superior charge carrier transport capabilities. Meanwhile, the GaP/SiH heterostructure also exhibited excellent optical absorption performance in the visible and UV region up to 2.34 × 106 cm−1. Thus, the GaP/SiH heterostructure will be a strong candidate for photocatalytic applications due to its excellent light absorption properties, electrical properties, and stability.