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Issue 6, 2017
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Au6S2 monolayer sheets: metallic and semiconducting polymorphs

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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

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Article information

22 Jun 2017
22 Aug 2017
First published
22 Aug 2017

Mater. Horiz., 2017,4, 1085-1091
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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, 4, 1085
DOI: 10.1039/C7MH00461C

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