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 photocatalytic 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 heterojunction can conduct HER exceedingly well, providing a guarantee for photocatalytic hydrogen production. Remarkably, the light absorption coefficient peak is about 1.39 × 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 heterojunction is a promising photocatalyst for visible light water splitting, which will pave the way for the development of water splitting hydrogen production.