Thickness and strain effects on the thermoelectric transport in nanostructured Bi2Se3

Abstract
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.

Citation
Saeed Y, Singh N, Schwingenschlögl U (2014) Thickness and strain effects on the thermoelectric transport in nanostructured Bi2Se3. Appl Phys Lett 104: 033105. doi:10.1063/1.4862923.

Publisher
AIP Publishing

Journal
Applied Physics Letters

DOI
10.1063/1.4862923

arXiv
1402.4255

Additional Links
http://scitation.aip.org/content/aip/journal/apl/104/3/10.1063/1.4862923http://arxiv.org/abs/1402.4255

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