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Electronic structure and low temperature thermoelectric properties of In 24 M 8 O 48 (M = Ge 4+ , Sn 4+ , Ti 4+ , and Zr 4+ )
Author(s) -
Yan Yu Li,
Wang Yuan Xu
Publication year - 2011
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21947
Subject(s) - thermoelectric effect , electronic structure , dopant , fermi level , seebeck coefficient , atom (system on chip) , materials science , boltzmann constant , condensed matter physics , crystallography , doping , atomic physics , chemistry , physics , thermodynamics , electron , quantum mechanics , computer science , embedded system
The electronic structure and transport properties of In 24 M 8 O 48 (M = Ge 4+ , Sn 4+ , Ti 4+ , and Zr 4+ ) have been studied by using the full‐potential linearized augmented plane‐wave method and the semiclassical Boltzmann theory, respectively. It is found that the magnitude of powerfactor with respect to relation time follows the order of In 24 Sn 8 O 48 > In 24 Zr 8 O 48 > In 24 Ge 8 O 48 > In 24 Ti 8 O 48 . The largest powerfactor is 2.7 × 10 12 W/K 2 ms for In 24 Sn 8 O 48 at 60 K, which is nearly thirty times larger than those of conventional n‐type thermoelectric materials. The origin of the different thermoelectric behavior for these compounds is discussed from the electronic structure level. It is found that, at low temperature, the dopant strongly affect the bands near the Fermi level, which consequently leads to their different thermoelectric properties. The electronic configuration and the difference in atomic number between the dopant and the host atom also play an important role on the thermoelectric properties of In 24 M 8 O 48 . Our calculations give a valuable insight on how to enhance the thermoelectric performance of In 32 O 48 . © 2011 Wiley Periodicals, Inc. J Comput Chem, 2011