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Title: A novel three dimensional semimetallic MoS{sub 2}

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.
Authors:
 [1] ;  [2] ; ;  [1] ;  [3] ;  [1] ;  [2]
  1. Beijing Computational Science Research Center, Beijing 100084 (China)
  2. (China)
  3. Chengdu Green Energy and Green Manufacturing Technology R and D Center, Chengdu, Sichuan 610207 (China)
Publication Date:
OSTI Identifier:
22304389
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 20; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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