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Title: Electronic, transport, and optical properties of bulk and mono-layer PdSe{sub 2}

The electronic and optical properties of bulk and monolayer PdSe{sub 2} are investigated using first-principles calculations. Using the modified Becke-Johnson potential, we find semiconductor behavior for both bulk and monolayer PdSe{sub 2} with indirect gap values of 0.03 eV for bulk and 1.43 eV for monolayer, respectively. Our sheet optical conductivity results support this observation and show similar anisotropic feature in the 2D plane. We further study the thermoelectric properties of the 2D PdSe{sub 2} using Blotzmann transport model and find interestingly high Seebeck coefficients (>200 μV/K) for both p- and n-type up to high doping level (∼2 × 10{sup 13} cm{sup −2}) with an anisotropic character in an electrical conductivity suggesting better thermoelectric performance along y direction in the plane.
Authors:
 [1] ;  [2] ;  [3] ;  [4] ;  [1]
  1. Department of Physics and Astronomy, University of Missouri-Columbia, Columbia, Missouri 65211 (United States)
  2. (United States)
  3. Materials Science and Technology Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee 37831 (United States)
  4. Department of Chemical and Biomedical Engineering, College of Engineering, Florida Agricultural and Mechanical University-Florida State University, 2525 Pottsdamer St., Tallahassee, Florida 32310 (United States)
Publication Date:
OSTI Identifier:
22482260
Resource Type:
Journal Article
Resource Relation:
Journal Name: Applied Physics Letters; Journal Volume: 107; Journal Issue: 15; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ANISOTROPY; ELECTRIC CONDUCTIVITY; EV RANGE; LAYERS; OPTICAL PROPERTIES; PERFORMANCE; POTENTIALS; SEMICONDUCTOR MATERIALS; THERMOELECTRIC PROPERTIES; TRANSPORT THEORY