Jump to main content
Jump to site search


Au6S2 monolayer sheets: metallic and semiconducting polymorphs

Author affiliations

Abstract

Gold–sulfur interfaces, including self-assembled monolayers of thiol molecules on gold surfaces, thiolate-protected gold nanoclusters, and gold sulfide complexes, have attracted intensive interest due to their promising applications in electrochemistry, bioengineering, and nanocatalysis. Herein, we predict two hitherto unreported two-dimensional (2D) Au6S2 monolayer polymorphs, named as G-Au6S2 and T-Au6S2. The global-minimum G-Au6S2 monolayer can be viewed as a series of [–S–Au–]n and [–Au4–]n chains packed together in parallel. The metastable T-Au6S2 monolayer resembles the widely studied T-MoS2 monolayer structure with each Mo atom substituted with an octahedral Au6 cluster, while the S atom is bonded with three Au atoms in a μ3 bridging mode. The G-Au6S2 monolayer is predicted to be metallic. The T-Au6S2 monolayer is predicted to be a semiconductor with a direct bandgap of 1.48 eV and high carrier mobility of 2721 cm2 V−1 s−1, ∼10 times higher than that of semiconducting H-MoS2. Moreover, the T-Au6S2 monolayer can absorb sunlight efficiently over almost the entire solar spectrum. These properties render the G- and T-Au6S2 monolayers promising materials for advanced applications in microelectronics and optoelectronics.

Graphical abstract: Au6S2 monolayer sheets: metallic and semiconducting polymorphs

Back to tab navigation

Supplementary files

Publication details

The article was received on 22 Jun 2017, accepted on 22 Aug 2017 and first published on 22 Aug 2017


Article type: Communication
DOI: 10.1039/C7MH00461C
Citation: Mater. Horiz., 2017, Advance Article
  •   Request permissions

    Au6S2 monolayer sheets: metallic and semiconducting polymorphs

    Q. Wu, W. W. Xu, B. Qu, L. Ma, X. Niu, J. Wang and X. C. Zeng, Mater. Horiz., 2017, Advance Article , DOI: 10.1039/C7MH00461C

Search articles by author

Spotlight

Advertisements