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


Himmet F., Sürücü G., Lisesivdin S. B., Surucu O., Altuntas G., Bostan B., ...More

INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, vol.78, pp.761-772, 2024 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 78
  • Publication Date: 2024
  • Doi Number: 10.1016/j.ijhydene.2024.06.304
  • Journal Name: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, PASCAL, Artic & Antarctic Regions, Chemical Abstracts Core, Chimica, Communication Abstracts, Compendex, Environment Index, INSPEC
  • Page Numbers: pp.761-772
  • Keywords: Density functional theory, Electronic properties, MA2Z4 monolayers, Machine learning force fields (MLFF), pH-dependent redox reaction levels, Photocatalytic water splitting
  • Gazi University Affiliated: Yes

Abstract

In pursuit of environmentally friendly and effective photocatalytic materials for water splitting, this research paper presents a thorough evaluation of WSi2N4, WGe2N4, and their Janus counterpart WSiGeN4 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 WSiGeN4, 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 WSiGeN4, WGe2N4, and WSi2N4 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.