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Title: Electronic, transport, and optical properties of bulk and mono-layer PdSe2

In this study, the electronic and optical properties of bulk and monolayer PdSe2 are investigated using firstprinciples calculations. Using the modified Becke-Johnson potential, we find semiconductor behavior for both bulk and monolayer PdSe2 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 PdSe2 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 x 1013 cm2) with an anisotropic character in an electrical conductivity suggesting better thermoelectric performance along y direction in the plane.V
Authors:
 [1] ;  [2] ;  [3] ;  [4]
  1. Univ. of Missouri, Columbia, MO (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
  3. Florida State Univ., Tallahassee, FL (United States)
  4. Univ. of Missouri, Columbia, MO (United States)
Publication Date:
OSTI Identifier:
1265984
Grant/Contract Number:
AC05-00OR22725
Type:
Accepted Manuscript
Journal Name:
Applied Physics Letters
Additional Journal Information:
Journal Volume: 107; Journal Issue: 15; Journal ID: ISSN 0003-6951
Publisher:
American Institute of Physics (AIP)
Research Org:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
Language:
English
Subject:
72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS monolayers; band gap; doping; optical properties; semicondutors