Band gap engineering of MoS{sub 2} upon compression

Journal Article · Thu Apr 28 00:00:00 EDT 2016 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4948376· OSTI ID:22594656

López-Suárez, Miquel ^[1]; Neri, Igor ^[1]; Rurali, Riccardo ^[2]

---

1. NiPS Laboratory, Dipartimento di Fisica e Geologia, Università degli Studi di Perugia, 06123 Perugia (Italy)
2. Institut de Ciència de Materials de Barcelona (ICMAB–CSIC) Campus de Bellaterra, 08193 Bellaterra, Barcelona (Spain)

Molybdenum disulfide (MoS{sub 2}) is a promising candidate for 2D nanoelectronic devices, which shows a direct band-gap for monolayer structure. In this work we study the electronic structure of MoS{sub 2} upon both compressive and tensile strains with first-principles density-functional calculations for different number of layers. The results show that the band-gap can be engineered for experimentally attainable strains (i.e., ±0.15). However, compressive strain can result in bucking that can prevent the use of large compressive strain. We then studied the stability of the compression, calculating the critical strain that results in the on-set of buckling for free-standing nanoribbons of different lengths. The results demonstrate that short structures, or few-layer MoS{sub 2}, show semi-conductor to metal transition upon compressive strain without bucking.

• OSTI ID: 22594656
• Journal Information: Journal of Applied Physics, Vol. 119, Issue 16; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BUCKLING
COMPRESSION
DENSITY
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
LAYERS
LENGTH
MOLYBDENUM
MOLYBDENUM SULFIDES
NANOELECTRONICS
NANOSTRUCTURES
SILICON OXIDES
STRAINS
TWO-DIMENSIONAL CALCULATIONS