Thickness and strain effects on the thermoelectric transport in nanostructured Bi2Se3
KAUST DepartmentComputational Physics and Materials Science (CPMS)
Material Science and Engineering Program
Physical Science and Engineering (PSE) Division
Preprint Posting Date2014-02-18
Online Publication Date2014-01-24
Print Publication Date2014-01-20
Permanent link to this recordhttp://hdl.handle.net/10754/314507
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AbstractThe 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.
CitationSaeed 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.
JournalApplied Physics Letters