Two-Dimensional Tellurene as Excellent Thermoelectric Material

Sitansh Sharma, Nirpendra Singh, Udo Schwingenschlögl

Research output: Contribution to journalArticlepeer-review

54 Scopus citations

Abstract

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.
Original languageEnglish (US)
Pages (from-to)1950-1954
Number of pages5
JournalACS Applied Energy Materials
Volume1
Issue number5
DOIs
StatePublished - Apr 20 2018

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