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.

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• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• BoltzTraP. A code for calculating band-structure dependent quantities
• Thermoelectric performance in electron and hole doped PtSb${}_2$

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