TY - JOUR
T1 - Ultralow Lattice Thermal Conductivity and Thermoelectric Properties of Monolayer Tl2O
AU - Sajjad, Muhammad
AU - Singh, Nirpendra
AU - Sattar, Shahid
AU - De Wolf, Stefaan
AU - Schwingenschlögl, Udo
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST).
PY - 2019/4/30
Y1 - 2019/4/30
N2 - We 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.
AB - We 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.
UR - http://hdl.handle.net/10754/656048
UR - http://pubs.acs.org/doi/10.1021/acsaem.9b00249
UR - http://www.scopus.com/inward/record.url?scp=85065841012&partnerID=8YFLogxK
U2 - 10.1021/acsaem.9b00249
DO - 10.1021/acsaem.9b00249
M3 - Article
SN - 2574-0962
VL - 2
SP - 3004
EP - 3008
JO - ACS Applied Energy Materials
JF - ACS Applied Energy Materials
IS - 5
ER -