Electronic, transport, and optical properties of bulk and mono-layer PdSe2
Abstract
In this study, the electronic and optical properties of bulk and monolayer PdSe2 are investigated using first-principles 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 × 1013 cm–2) with an anisotropic character in an electrical conductivity suggesting better thermoelectric performance along y direction in the plane.
- Authors:
-
- Univ. of Missouri, Columbia, MO (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Florida State Univ., Tallahassee, FL (United States)
- Univ. of Missouri, Columbia, MO (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Solid-State Solar-Thermal Energy Conversion Center (S3TEC); Florida State Univ., Tallahassee, FL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1265984
- Alternate Identifier(s):
- OSTI ID: 1333509
- Grant/Contract Number:
- AC05-00OR22725; SC0008832
- Resource 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)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS; monolayers; band gap; doping; optical properties; semicondutors; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 36 MATERIALS SCIENCE; transition-metal dichalcogenides; nanosheets; exfoliation; energy; semiconductors
Citation Formats
Sun, Jifeng, Shi, Hongliang, Siegrist, Theo, and Singh, David J. Electronic, transport, and optical properties of bulk and mono-layer PdSe2. United States: N. p., 2015.
Web. doi:10.1063/1.4933302.
Sun, Jifeng, Shi, Hongliang, Siegrist, Theo, & Singh, David J. Electronic, transport, and optical properties of bulk and mono-layer PdSe2. United States. https://doi.org/10.1063/1.4933302
Sun, Jifeng, Shi, Hongliang, Siegrist, Theo, and Singh, David J. Tue .
"Electronic, transport, and optical properties of bulk and mono-layer PdSe2". United States. https://doi.org/10.1063/1.4933302. https://www.osti.gov/servlets/purl/1265984.
@article{osti_1265984,
title = {Electronic, transport, and optical properties of bulk and mono-layer PdSe2},
author = {Sun, Jifeng and Shi, Hongliang and Siegrist, Theo and Singh, David J.},
abstractNote = {In this study, the electronic and optical properties of bulk and monolayer PdSe2 are investigated using first-principles 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 × 1013 cm–2) with an anisotropic character in an electrical conductivity suggesting better thermoelectric performance along y direction in the plane.},
doi = {10.1063/1.4933302},
journal = {Applied Physics Letters},
number = 15,
volume = 107,
place = {United States},
year = {Tue Oct 13 00:00:00 EDT 2015},
month = {Tue Oct 13 00:00:00 EDT 2015}
}
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