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

Sun, Jifeng; Shi, Hongliang; Siegrist, Theo; Singh, David J.

doi:10.1063/1.4933302

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

Journal Article · Tue Oct 13 00:00:00 EDT 2015 · Applied Physics Letters

DOI:https://doi.org/10.1063/1.4933302· OSTI ID:1265984

Sun, Jifeng ^[1]; Shi, Hongliang ^[2]; Siegrist, Theo ^[3]; Singh, David J. ^[4]

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)

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.

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Research Organization:: 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 Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; SC0008832

OSTI ID:: 1265984

Alternate ID(s):: OSTI ID: 1333509

Journal Information:: Applied Physics Letters, Vol. 107, Issue 15; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 142 works

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

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