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• W2098025898 abstract "The recent synthesis of single-layer GaS and GaSe opens the question of stability for other single-layer group-III monochalcogenides (MX, M = Ga and In, X = S, Se, and Te) and how the dimension reduction affects the properties of these materials. Using a first-principles design approach, we determine that the single-layer group-III monochalcogenides exhibit low formation energies and are suitable for photocatalytic water splitting. First, density-functional calculations using a van der Waals functional reveal that the monochalcogenides have formation energies similar to that of single-layer MoS2, implying the ease of mechanically extracting single-layer monochalcogenides from their layered bulk counterparts. Next, calculations using a hybrid density functional and the quasiparticle many-body G0W0 approximation determine the conduction and valence band edge positions. Comparing the band edge positions with the redox potentials of water shows that single-layer monochalcogenides are potential photocatalysts for water splitting. Moreover, the bandgaps, band edge positions, and optical absorption of the single-layer monochalcogenides can be tuned by biaxial strain to increase the efficiency of solar energy conversion. Finally, calculations of the enthalpy of solvation of the single-layer monochalcogenides suggest their stability in aqueous solution." @default.
• W2098025898 created "2016-06-24" @default.
• W2098025898 creator A5043599635 @default.
• W2098025898 creator A5061932900 @default.
• W2098025898 date "2013-07-16" @default.
• W2098025898 modified "2023-10-14" @default.
• W2098025898 title "Single-Layer Group-III Monochalcogenide Photocatalysts for Water Splitting" @default.
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• W2098025898 doi "https://doi.org/10.1021/cm401661x" @default.
• W2098025898 hasPublicationYear "2013" @default.
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