Journal
PHYSICAL REVIEW B
Volume 90, Issue 24, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.90.245204
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Funding
- Communaute Francaise de Belgique [TheMoTherm 10/15-03]
- Belgian CECI, SEGI-ULg, and PRACE projects NanoTherm [2IP FP7 RI-283493]
- ThermoSpin on ARCHER [3IP FP7 RI-312763]
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We use first-principles calculations to understand the behavior of the Seebeck coefficient (S) in Bi2Te3 as a function of isotropic pressure. We perform calculations up to 5 GPa using density functional theory and with thermoelectric properties extracted using Boltzmann transport equations. We find that with the increase in pressure the system becomes more metallic, in agreement with previous calculations on Sb2Te3. For p-type doping the overall behavior is a decrease in S with an increase in pressure. At small values of hole doping (p = 1.8 x 10(18) cm(-3)), we obtain an anomalous variation of S under 2 GPa, which is an indication of the electronic topological transition. For n-type doping, S slightly increases with pressure.
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