Role of strain on electronic and mechanical response of semiconducting transition-metal dichalcogenide monolayers: An ab-initio study

Journal Article · Sat Jun 28 04:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4883995· OSTI ID:22304045

Guzman, David M.; Strachan, Alejandro ^[1]

---

1. School of Materials Engineering and Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907-2044 (United States)

We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX{sub 2} (M  =  Mo, W, Sn, Hf and X  =  S, Se, Te) based on 2H and 1T structures using fully relativistic first principles calculations based on density functional theory. We focus on the role of strain on the band structure and band alignment across the series of materials. We find that strain has a significant effect on the band gap; a biaxial strain of 1% decreases the band gap in the 2H structures, by as a much as 0.2  eV in MoS{sub 2} and WS{sub 2}, while increasing it for the 1T cases. These results indicate that strain is a powerful avenue to modulate their properties; for example, strain enables the formation of, otherwise impossible, broken gap heterostructures within the 2H class. These calculations provide insight and quantitative information for the rational development of heterostructures based on this class of materials accounting for the effect of strain.

• OSTI ID: 22304045
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 24 Vol. 115; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CHALCOGENIDES
COMPUTERIZED SIMULATION
DENSITY FUNCTIONAL METHOD
ELASTICITY
ELECTRONIC STRUCTURE
MOLYBDENUM SULFIDES
RELATIVISTIC RANGE
STRAINS
TRANSITION ELEMENT COMPOUNDS