A novel three dimensional semimetallic MoS{sub 2}

Journal Article · Wed May 28 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4879241· OSTI ID:22304389

Tang, Zhen-Kun ^[1]; Zhang, Hui; Liu, Li-Min ^[1]; Liu, Hao ^[2]; Lau, Woon-Ming ^[1]

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1. Beijing Computational Science Research Center, Beijing 100084 (China)
2. Chengdu Green Energy and Green Manufacturing Technology R and D Center, Chengdu, Sichuan 610207 (China)

Transition metal dichalcogenides (TMDs) have many potential applications, while the performances of TMDs are generally limited by the less surface active sites and the poor electron transport efficiency. Here, a novel three-dimensional (3D) structure of molybdenum disulfide (MoS{sub 2}) with larger surface area was proposed based on first-principle calculations. 3D layered MoS{sub 2} structure contains the basal surface and joint zone between the different nanoribbons, which is thermodynamically stable at room temperature, as confirmed by first principles molecular dynamics calculations. Compared the two-dimensional layered structures, the 3D MoS{sub 2} not only owns the large surface areas but also can effectively avoid the aggregation. Interestingly, although the basal surface remains the property of the intrinsic semiconductor as the bulk MoS{sub 2}, the joint zone of 3D MoS{sub 2} exhibits semimetallic, which is derived from degenerate 3d orbitals of the Mo atoms. The high stability, large surface area, and high conductivity make 3D MoS{sub 2} have great potentials as high performance catalyst.

• OSTI ID: 22304389
• Journal Information: Journal of Applied Physics, Vol. 115, Issue 20; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
AGGLOMERATION
ATOMS
CATALYSTS
CHALCOGENIDES
COMPUTERIZED SIMULATION
MOLECULAR DYNAMICS METHOD
MOLYBDENUM SULFIDES
NANOSTRUCTURES
SEMICONDUCTOR MATERIALS
STABILITY
SURFACE AREA
SURFACES
TEMPERATURE RANGE 0273-0400 K
TRANSITION ELEMENT COMPOUNDS