Journal
COMPUTATIONAL AND THEORETICAL CHEMISTRY
Volume 1084, Issue -, Pages 98-102Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2016.03.025
Keywords
MoS2; Electronic structure; Ab-initio calculations
Categories
Funding
- JSPS, Japan
- Deanship of Scientific Research at the King Saud University [PRG-1436-18]
- Grants-in-Aid for Scientific Research [15F15374] Funding Source: KAKEN
Ask authors/readers for more resources
The electronic properties of Mo1-xCexS2 alloy surfaces, calculated using density functional theory, for full compositional range are being reported. The calculation, carried out within generalized gradient approximation, revealed that substitutional incorporation of Ce on cationic sublattice of MoS2 caused an increase in population of states near Fermi level in the band structure. A consistent decrease in Fermi energy was observed whereas semiconductor to metal transition taken place at 16.67% concentration of Ce into MoS2. The structural modifications and formation of alloys from an energetic point of view is discussed in detail. (C) 2016 Elsevier B.V. All rights reserved.
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