Journal
PHYSICAL REVIEW B
Volume 81, Issue 15, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.81.155211
Keywords
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Funding
- Office of Naval Research [ONR N00014-09-1-0733]
- Korean Research Foundation [KRF 2007-412-J04001]
- POSCO
- American Chemical Society [47491-610]
- National Research Foundation of Korea [2007-412-J04001] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
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Thermoelectric transport properties (Seebeck coefficient, S, and electrical conductivity, sigma) of p-type Bi and Sb tellurides are investigated using a first-principles all-electron density-functional approach. We demonstrate that the carrier concentration, band gap, and lattice constants have an important influence on the temperature behavior of S and that the volume expansion by 5.5% in Sb(2)Te(3) results in an increase in S by 33 mu V/K at 300 K. We argue that in addition to the electronic structure characteristics, the volume also affects the value of S and hence should be considered as an origin of the experimental observations that S can be enhanced by doping Sb(2)Te(3) with Bi (which has a larger ionic size) in Sb sites or by the deposition of thick Bi(2)Te(3) layers alternating with thinner Sb(2)Te(3) layers in a superlattice, Bi(2)Te(3)/Sb(2)Te(3). We show that the optimal carrier concentration for the best power factor of Bi(2)Te(3) and Sb(2)Te(3) is approximately 10(19) cm(-3).
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