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The structural stability, electronic structure, and thermal transportproperties of one to six quintuple layers (QLs) of Bi2Se3 are investigated byvan 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 thenumber of QLs increases to six. A single QL has a significantly higherthermoelectric figure of merit (0.27) than the bulk material (0.10), which canbe further enhanced to 0.30 by introducing 2.5% compressive strain. Positivephonon frequencies under strain indicate that the structural stability ismaintained.

Thickness and strain effects on the thermoelectric transport in nanostructured Bi2Se3