Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2014-06-18Online Publication Date
2014-06-18Print Publication Date
2014-09Permanent link to this record
http://hdl.handle.net/10754/563604
Metadata
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Using first-principles calculations and semi-classical Boltzmann transport theory, the thermoelectric properties of LaBiTe3 are studied. The band gap and, hence, the thermoelectric response are found to be easily tailored by application of strain. Independent of the temperature, the figure of merit turns out to be maximal at a doping of about 1.6 × 1021 cm-3. At room temperature we obtain values of 0.4 and 0.5 for unstrained and moderately strained LaBiTe3, which increases to 1.1 and 1.3 at 800 K. A large spin splitting is observed in the conduction band at the T point. Therefore, LaBiTe3 merges characteristics that are interesting for thermoelectric as well as spintronic devices.Citation
Singh, N., & Schwingenschlögl, U. (2014). LaBiTe3: An unusual thermoelectric material. Physica Status Solidi (RRL) - Rapid Research Letters, 08(09), 805–808. doi:10.1002/pssr.201409110Sponsors
We thank KAUST research computing for providing the computational resources for this study. N.S. acknowledges SABIC for financial support. Research reported in this publication was supported by the King Abdullah University of Science and Technology (KAUST).Publisher
Wileyae974a485f413a2113503eed53cd6c53
10.1002/pssr.201409110