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Two-Dimensional Gold Sulfide Monolayers with Direct Band Gap and Ultrahigh Electron Mobility by Qisheng Wu; Wen Wu Xu; Dongdong Lin; Jinlan Wang; Xiao Cheng Zeng is a Materials Science article available to read on EtoBox.

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It remains a pressing task to search for new two-dimensional (2D) semiconducting materials for future-generation electronic applications. By using density functional theory computations and global structure prediction methods, we demonstrate two new gold sulfide monolayers (2D Au 2 S and AuS), both exhibiting excellent electronic properties and high stabilities. All the gold sulfide monolayers are semiconductors with band gaps in the range 1.0-3.6 eV. In particular, the α-Au 2 S monolayer is predicted to possess a direct band gap of 1.0 eV and extremely high electron and hole mobilities of 8.45 × 10 4 and 0.40 × 10 4 cm 2 V -1 S -1 , respectively. The phonon dispersion calculations and ab initio molecular dynamics simulations indicate that the gold sulfide monolayers exhibit robust dynamical and thermal stabilities. Moreover, the α-Au 2 S monolayer appears to show strong oxidation resistibility. The novel electronic properties, coupled with structural and chemical stabilities, endow the new gold sulfide monolayers to be highly promising for future applications in nanoelectronics.

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Author

Qisheng Wu; Wen Wu Xu; Dongdong Lin; Jinlan Wang; Xiao Cheng Zeng

Publisher

American Chemical Society (ACS)

Published

2019

Language

EN

Field

Materials Science (Physical Sciences)