Innovative 2D materials for efficient photocatalysis: A comparative study for WSi2N4, WGe2N4, and their janus counterpart WSiGeN4 monolayers.

In pursuit of environmentally friendly and effective photocatalytic materials for water splitting, this research paper presents a thorough evaluation of WSi 2 N 4 , WGe 2 N 4 , and their Janus counterpart WSiGeN 4 monolayers through the application of Density Functional Theory. The study elucidates the optical, electronic, and structural characteristics of these monolayers, thereby demonstrating their potential as highly favorable contenders for applications involving photocatalytic water splitting. By means of comprehensive optimization and analysis, it is shown that these monolayers possess advantageous characteristics, such as favorable band gaps, stable work functions, and stability over a broad pH range. These attributes are of utmost importance in ensuring the effectiveness of hydrogen evolution reaction (HER). The inclusion of Janus WSiGeN 4 , which possesses an intrinsic mirror asymmetry, significantly improves the photocatalytic efficacy of the material. This is achieved by meeting the demands of optimal redox reaction levels in both the conduction and valence bands. In conjunction with machine learning force fields, ab initio molecular dynamics (AIMD) simulations validate the thermal stability of these monolayers at 300 K. In addition, our analysis of the optical properties reveals substantial absorption in the visible spectrum - vital for photocatalytic applications powered by solar energy. In summary, the research highlights the potential of Janus WSiGeN 4 , WGe 2 N 4 , and WSi 2 N 4 monolayers as multifunctional and effective substances for forthcoming photocatalytic water-splitting systems. This advancement indicates of a significant stride in the direction of sustainable energy solution development. • Analyzed WSi 2 N 4 , WGe 2 N 4 , and WSiGeN 4 for effective hydrogen production. • Proved thermal stability at 300 K, enabling real-world use. • Highlighted Janus WSiGeN 4 's superior efficiency for photocatalysis. • Confirmed stability via machine learning, promising for sustainable technology. • Noted significant visible light absorption for solar-driven applications. [ABSTRACT FROM AUTHOR]