Electronic structure and thermoelectric properties of layered PbSe-WSe2 materials

Journal Article · Thu Jan 01 00:00:00 EST 2009 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.80.075117· OSTI ID:965316

Zhang, Lijun ^[1]; Singh, David J ^[1]

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1. ORNL

The first members of the series of intergrowth PbSe-WSe{sub 2} compounds are investigated using first-principles electronic-structure calculations and Boltzmann transport theory. These materials are moderate band-gap semiconductors. The valence-band edges are primarily derived from PbSe-derived states while the conduction bands have mixed PbSe-WSe{sub 2} character. The transport calculations show that high thermopowers are attainable at moderate to high p-type doping levels, consistent with good thermoelectric performance at temperatures from 300 to 1000 K.

• Research Organization: Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
• Sponsoring Organization: USDOE Office of Energy Efficiency and Renewable Energy (EERE); USDOE Laboratory Directed Research and Development (LDRD) Program
• DOE Contract Number: DE-AC05-00OR22725
• OSTI ID: 965316
• Journal Information: Physical Review B, Vol. 80, Issue 7; ISSN 1098-0121
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
ELECTRONIC STRUCTURE
PERFORMANCE
THERMOELECTRIC PROPERTIES
TRANSPORT
TRANSPORT THEORY