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• W4387601375 abstract "Hydrogen production by photocatalytic water splitting has emerged as a potential approach for a clean, green, and sustainable energy source. Herein, we propose graphene monoxide, a derivative of graphene oxide as a promising candidate for visible light photocatalytic water splitting. We investigated the oxygen site substitution with various concentrations of sulfur and the carbon site with simultaneous substitution of boron and nitrogen and designed several two-dimensional materials with improved optoelectronic properties. Using hybrid density functional theory calculations, we explored the structural, electronic, and optical properties of these compositions. The calculated formation energy shows that they are energetically stable, and the phonon calculations reveal the dynamical stability, whereas ab initio molecular dynamics simulations prove the thermal stability. From the analysis of calculated electronic structure, we found that most of these materials have a direct band gap with well-dispersed band structure in both valence band maximum and conduction band minimum corresponding to low carrier effective mass and high carrier mobility. The optical property analysis reveals that they have relatively high optical absorption in the visible part of the solar spectrum and hence most of them are suitable for use in higher efficiency solar cells and photocatalysis. The solar cell performance parameter calculations also show the suitability of these materials in photovoltaic applications. The S-substituted as well as (B,N) co-substituted compositions have an appropriate band gap value greater than 1.23 eV, and their band edges straddle with the water redox potential. Hence, they can be used as a potential material for visible-light-driven photocatalysts for green hydrogen production." @default.
• W4387601375 created "2023-10-14" @default.
• W4387601375 creator A5006481450 @default.
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• W4387601375 date "2023-10-13" @default.
• W4387601375 modified "2023-10-14" @default.
• W4387601375 title "Graphene Monoxide and Its Variants for Photocatalytic and Photovoltaic Applications─An <i>Ab Initio</i> Study" @default.
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• W4387601375 doi "https://doi.org/10.1021/acs.jpcc.3c04749" @default.
• W4387601375 hasPublicationYear "2023" @default.
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