Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 10, Issue 13, Pages 3773-+Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.9b01312
Keywords
-
Categories
Funding
- Natural Science Funds of China [21525311, 21773027]
- National Key Research and Development Program of China [2017YFA0204800]
- Fundamental Research Funds for the Central Universities of China
- China Scholarship Council (CSC) [201606090079]
- Scientific Research Foundation of Graduate School of Southeast University [YBJJ1720]
- NSFC [11504396]
- CSC [201604910285]
- NSCF [11804174]
- Ningbo Natural Science Foundation [2018A610319]
- special program for applied research on super computation of the NSFC-Guangdong [U1501501]
- Holland Supercomputing Center in University of Nebraska-Lincoln
Ask authors/readers for more resources
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 Au2S 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 alpha-Au2S monolayer is predicted to possess a direct band gap of 1.0 eV and extremely high electron and hole mobilities of 8.45 X 10(4) and 0.40 x 10(4) mc 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 alpha-Au2S 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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available