Electronic structure and low temperature thermoelectric properties of In24 M8 O48 (M = Ge4+, Sn4+, Ti4+, and Zr4+)

✍ Scribed by Yu Li Yan; Yuan Xu Wang

• Publisher: John Wiley and Sons
• Year: 2011
• Tongue: English
• Weight: 237 KB
• Volume: 33
• Category: Article
• ISSN: 0192-8651
• DOI: 10.1002/jcc.21947

✦ Synopsis

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 .