Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 118, Issue 40, Pages 23361-23367Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp505814v
Keywords
-
Funding
- Natural Sciences and Engineering Council of Canada (NSERC, Discovery Grant)
- Natural Sciences and Engineering Research Council (NSERC) of Canada
- Canada Research Chair program
- Canada Foundation for Innovation (CFI)
- Manitoba Research and Innovation Fund
- University of Manitoba
Ask authors/readers for more resources
Adsorption of eight organic molecules (acetone, acetonitrile, ammonia, benzene, methane, methanol, ethanol, and toluene) onto silicene has been investigated using van der Waals density functional theory calculations (DFT-D). The calculated values of the adsorption energies vary from -0.11 to -0.5 ev . Quantitatively, these values are higher than the corresponding adsorption energies of the molecules adsorbed on graphene. In addition, electronic structure calculations have been performed. The obtained values of the band gap range from 0.006 to 0.35 eV for acetonitrile to acetone, respectively. Furhtermore, the effective mass of the electron is estimated and found to be comparatively small, which is expected to result in high electron mobility. In addition, we study the effect of Li atoms doped in pristine and acetone adsorbed silicene, in particular, we focus on the variation of the adsorption energy with respect to the number of Li atoms in the systems. Our results suggest new approaches for the use of silicene molecular based energy storage and conversion as well as electronic devices.
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