KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2018-04-20
Print Publication Date2018-05-29
Permanent link to this recordhttp://hdl.handle.net/10754/627868
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AbstractWe 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.
CitationSharma 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.
SponsorsThe 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.
PublisherAmerican Chemical Society (ACS)
JournalACS Applied Energy Materials