Journal
RSC ADVANCES
Volume 6, Issue 20, Pages 16772-16778Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c5ra27540g
Keywords
-
Categories
Funding
- Grant from National Natural Science Foundation of China (NSFC) [11504092]
- National Undergraduate Training Programs for Innovation and Entrepreneurship [201510476043]
- Natural science foundation research project of education department of Henan province [2011A140018]
- Science and technology research key project of education department of Henan province [14A140012]
- High Performance Computing Center of Henan Normal University
Ask authors/readers for more resources
The electronic and magnetic properties of n- and p-type impurities by means of group V and VII atoms substituting sulfur in a MoS2 monolayer were investigated using first-principles methods based on density functional theory. Numerical results show that group V and VII atoms can induce magnetic properties, and the magnetic moment mainly originates from the dopant's p orbital and neighbor Mo atoms' d orbital. N-, P-, F-, and I-doped (or As-doped) MoS2 exhibits magnetic nanomaterial (or metallic) features, and Cl-and Br-doped systems exhibit half-metallic ferromagnetism (HMF). Moreover, the formation energy calculations also indicate that it is energetically favorable and relatively easier to incorporate group V and VII atoms into a MoS2 monolayer under Mo-rich experimental conditions. The formation energy of the F-doped system is the lowest, the next lowest formation energy is obtained in the Cl-doped system. By comparison, Cl-doped MoS2 is more suitable for spin injection. This finding is important for the achievement of spin devices on MoS2 nanostructures.
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