Ultralow Lattice Thermal Conductivity and Thermoelectric Properties of Monolayer Tl2O
KAUST DepartmentComputational Physics and Materials Science (CPMS)
KAUST Solar Center
KAUST Solar Center (KSC)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Online Publication Date2019-04-30
Print Publication Date2019-05-28
Embargo End Date2020-04-30
Permanent link to this recordhttp://hdl.handle.net/10754/656048
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AbstractWe report first-principles results on the thermal and thermoelectric properties of monolayer Tl2O. The lattice thermal conductivity and electronic transport coefficients are obtained by semiclassical Boltzmann transport theory. Monolayer Tl2O is found to be a semiconductor with a direct band gap of 1.62 eV. The lattice thermal conductivity turns out to be ultralow, for example, 0.17 W/mK at 300 K. Combined with a high power factor, this results in excellent thermoelectric performance. For example, at 500 K the p-type and n-type thermoelectric figures of merit reach peak values of 0.96 and 0.94 at hole and electron concentrations of 1.2 × 1011 and 0.8 × 1011 cm–2, respectively.
CitationSajjad, M., Singh, N., Sattar, S., De Wolf, S., & Schwingenschlögl, U. (2019). Ultralow Lattice Thermal Conductivity and Thermoelectric Properties of Monolayer Tl2O. ACS Applied Energy Materials, 2(5), 3004–3008. doi:10.1021/acsaem.9b00249
SponsorsThe research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PublisherAmerican Chemical Society (ACS)
JournalACS Applied Energy Materials