Single-layer group-III monochalcogenide photocatalysts for water splitting

Houlong Zhuang, Richard G. Hennig

Research output: Contribution to journalArticle

311 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)3232-3238
Number of pages7
JournalChemistry of Materials
Volume25
Issue number15
DOIs
StatePublished - Aug 13 2013
Externally publishedYes

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Photocatalysts
Water
Solvation
Valence bands
Conduction bands
Energy conversion
Solar energy
Light absorption
Density functional theory
Enthalpy
Energy gap

Keywords

  • monolayers
  • nanostructures
  • photocatalysis
  • semiconductors

ASJC Scopus subject areas

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

Cite this

Single-layer group-III monochalcogenide photocatalysts for water splitting. / Zhuang, Houlong; Hennig, Richard G.

In: Chemistry of Materials, Vol. 25, No. 15, 13.08.2013, p. 3232-3238.

Research output: Contribution to journalArticle

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