Type
ArticleKAUST Department
Computational Physics and Materials Science (CPMS)Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Date
2018-04-20Online Publication Date
2018-04-20Print Publication Date
2018-05-29Permanent link to this record
http://hdl.handle.net/10754/627868
Metadata
Show full item recordAbstract
We study the thermoelectric properties of two-dimensional tellurene by first-principles calculations and semiclassical Boltzmann transport theory. The HSE06 hybrid functional results in a moderate direct band gap of 1.48 eV at the Γ point. A high room temperature Seebeck coefficient (Sxx = 0.38 mV/K, Syy = 0.36 mV/K) is combined with anisotropic lattice thermal conductivity (κxxl = 0.43 W/m K, κyyl = 1.29 W/m K). Phonon band structures demonstrate a key role of optical phonons in the record low thermal conductivity that leads to excellent thermoelectric performance of tellurene. At room temperature and moderate hole doping of 1.2 × 10–11 cm–2, for example, a figure of merit of ZTxx = 0.8 is achieved.Citation
Sharma S, Singh N, Schwingenschlögl U (2018) Two-Dimensional Tellurene as Excellent Thermoelectric Material. ACS Applied Energy Materials. Available: http://dx.doi.org/10.1021/acsaem.8b00032.Sponsors
The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). For computer time, this research used the resources of the Supercomputing Laboratory at KAUST.Publisher
American Chemical Society (ACS)Journal
ACS Applied Energy MaterialsAdditional Links
https://pubs.acs.org/doi/10.1021/acsaem.8b00032ae974a485f413a2113503eed53cd6c53
10.1021/acsaem.8b00032