A computational study on strain dependent photocatalytic activity of Janus Ga-Al-X-Se (X = S and Se) monolayers

• Published in: Computational materials science Vol. 236; p. 112861
• Main Authors: Mehta, Disha, Naik, Yashasvi, Modi, Nidhi, Parmar, P.R., Thakor, P.B.
• Format: Journal Article
• Language: English
• Published: Elsevier B.V 01.03.2024
• Subjects: First principles; HER; Janus monolayer; OER; Optoelectronic properties; Photocatalysis; Water splitting; First principles; Water splitting; Optoelectronic properties; HER; Photocatalysis; Janus monolayer; OER
• ISSN: 0927-0256; 1879-0801
• DOI: 10.1016/j.commatsci.2024.112861

[Display omitted] •The Janus GaAlXSe (X = S and Se) monolayers are energetically, dynamically, and thermally stable and possess semiconductor nature with indirect band gaps.•The absorption for GaAlXSe (X = S and Se) monolayers starts from the visible domain and attains a peak in the ultraviolet domain.•The GaAlXSe (X = S and Se) monolayers are photocatalytically active for pH = 0 to 14 and the influence of strain on photocatalytic activity have been studied.•The hydrogen and oxygen evolution reaction (HER and OER) of GaAlXSe (X = S and Se) monolayers have been studied. The use of photocatalytic two-dimensional material for water splitting emerges as a significant technology in the field of green energy. Considering this viewpoint, the optoelectronic characteristics, photocatalytic, hydrogen, and oxygen evolution reactions (HER and OER) of the hexagonal GaAlXSe (X = S and Se) monolayers have been assessed in this research study with the help of density functional theory (DFT). The GaAlXSe (X = S and Se) monolayers are energetically, dynamically, and thermally stable. The GaAlSe2 and SGaAlSe monolayers are indirect semiconductors in nature. The absorption coefficient of both the monolayers is up to 105 cm−1. The suitable band alignments reveal that both the monolayers are appropriate for the photocatalytic application across all pH values at equilibrium. The strain dependent photocatalytic behavior of both the monolayers also have been evaluated. The nearly zero values of Gibbs free energies and the appropriate values of overpotentials signify efficient HER and OER catalytic activities of both the monolayers respectively.