Thermoelectric properties of Bi2Te3 atomic quintuple thin films

Details Thermoelectric properties of Bi2Te3 atomic quintuple thin films Thermoelectric properties of Bi2Te3 atomic quintuple thin films

2010-09-23

arxiv.org/abs/1009.4512v1

Physics

Condensed Matter

Materials Science

4 figures, submitted to APL

Scientific paper

Motivated by recent experimental realizations of quintuple atomic layer films of Bi2Te3,the thermoelectric figure of merit, ZT, of the quintuple layer is calculated and found to increase by a factor of 10 (ZT = 7.2) compared to that of the bulk at room temperature. The large enhancement in ZT results from the change in the distribution of the valence band density of modes brought about by the quantum confinement in the thin film. The theoretical model uses ab initio electronic structure calculations (VASP) with full quantum-mechanical structure relaxation combined with a Landauer formalism for the linear-response transport coefficients.

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