Indirect Z-scheme hydrogen production photocatalyst based on two-dimensional GeC/MoSi2N4 van der Waals heterostructures

The stacked two-dimensional materials with suitable band gap are crucial for photo -catalytic hydrogen production. Here, using first-principles calculations, the GeC/MoSi2N4 heterojunction with a band gap of 1.80 eV is calculated thoroughly. The indirect band alignment of Z-scheme and high carrier mobility boost the separation of electron-hole pairs, allowing more electrons and holes participating in the reactions. Additionally, the band-edge potential perfectly satisfies the requirements for redox potential of water splitting. Furthermore, the Gibbs free energy (-0.552 eV) close to zero indicates the het-erojunction can conduct HER exceedingly well, providing a guarantee for photocatalytic hydrogen production. Remarkably, the light absorption coefficient peak is about 1.39 x 105 cm-1 within the visible light range enables the heterojunction to absorb more visible light from the spectrum. In short, results demonstrate the GeC/MoSi2N4 hetero-junction is a promising photocatalyst for visible light water splitting, which will pave the way for the development of water splitting hydrogen production. (c) 2023 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.