The structural stability, electronic structure, and thermal transport properties of one to six quintuple layers (QLs) of Bi2Se3 are investigated by van der Waals density functional theory and semi-classical Boltzmann theory. The bandgap amounts to 0.41 eV for a single QL and reduces to 0.23 eV when the number of QLs increases to six. A single QL has a significantly higher thermoelectric figure of merit (0.27) than the bulk material (0.10), which can be further enhanced to 0.30 by introducing 2.5% compressive strain. Positive phonon frequencies under strain indicate that the structural stability is maintained.
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Research Article| January 23 2014
Thickness and strain effects on the thermoelectric transport in nanostructured Bi2Se3
Y. Saeed, N. Singh, U. Schwingenschlögl; Thickness and strain effects on the thermoelectric transport in nanostructured Bi2Se3. Appl. Phys. Lett. 20 January 2014; 104 (3): 033105. https://doi.org/10.1063/1.4862923
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