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Title: MoS{sub 2} nanoribbons as promising thermoelectric materials

The thermoelectric properties of MoS{sub 2} armchair nanoribbons with different width are studied by using first-principles calculations and Boltzmann transport theory, where the relaxation time is predicted from deformation potential theory. Due to the dangling bonds at the armchair edge, there is obvious structure reconstruction of the nanoribbons which plays an important role in governing the electronic and transport properties. The investigated armchair nanoribbons are found to be semiconducting with indirect gaps, which exhibit interesting width-dependent oscillation behavior. The smaller gap of nanoribbon with width N = 4 (Here, N represents the number of dimer lines or zigzag chains across the ribbon width) leads to a much larger electrical conductivity at 300 K, which outweighs the relatively larger electronic thermal conductivity when compared with those of N = 5, 6. As a result, the ZT values can be optimized to 3.4 (p-type) and 2.5 (n-type) at room temperature, which significantly exceed the performance of most laboratory results reported in the literature.
Authors:
; ; ; ;  [1] ;  [2]
  1. Key Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan 430072 (China)
  2. State Key Laboratory of Advanced Technology for Materials Synthesis and Processing, Wuhan University of Technology, Wuhan 430070 (China)
Publication Date:
OSTI Identifier:
22350821
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 105; Journal Issue: 13; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; CHAINS; DEFORMATION; DIMERS; ELECTRIC CONDUCTIVITY; MOLYBDENUM SULFIDES; NANOSTRUCTURES; OSCILLATIONS; RELAXATION TIME; TEMPERATURE RANGE 0273-0400 K; THERMAL CONDUCTIVITY; THERMOELECTRIC MATERIALS; THERMOELECTRIC PROPERTIES; TRANSPORT THEORY