Au6S2 monolayer sheets: Metallic and semiconducting polymorphs

Qisheng Wu, Wen Wu Xu, Bingyan Qu, Liang Ma, Xianghong Niu, Jinlan Wang, Xiao Cheng Zeng

Research output: Contribution to journalArticlepeer-review

29 Scopus citations


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.

Original languageEnglish (US)
Pages (from-to)1085-1091
Number of pages7
JournalMaterials Horizons
Issue number6
StatePublished - Nov 2017

ASJC Scopus subject areas

  • General Materials Science
  • Mechanics of Materials
  • Process Chemistry and Technology
  • Electrical and Electronic Engineering


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