Journal
JOURNAL OF APPLIED PHYSICS
Volume 117, Issue 6, Pages -Publisher
AMER INST PHYSICS
DOI: 10.1063/1.4907805
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Funding
- Center for Solar and Thermal Energy Conversion, an Energy Frontier Research Center - U.S. Department of Energy Office of Science, Office of Basic Energy Sciences [DE-SC0000957]
- National Science Foundation CAREER award [DMR-1254314]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Direct For Mathematical & Physical Scien
- Division Of Materials Research [1254314] Funding Source: National Science Foundation
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We used density functional and many-body perturbation theory to calculate the quasiparticle band structures and electronic transport parameters of p-type SnSe both for the low-temperature Pnma and high-temperature Cmcm phases. The Pnma phase has an indirect band gap of 0.829 eV, while the Cmcm has a direct band gap of 0.464 eV. Both phases exhibit multiple local band extrema within an energy range comparable to the thermal energy of carriers from the global extrema. We calculated the electronic transport coefficients as a function of doping concentration and temperature for single-crystal and polycrystalline materials to understand the previous experimental measurements. The electronic transport coefficients are highly anisotropic and are strongly affected by bipolar transport effects at high temperature. Our results indicate that SnSe exhibits optimal thermoelectric performance at high temperature when doped in the 10(19)-10(20) cm(-3) range. (C) 2015 AIP Publishing LLC.
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