Premium
High thermoelectric performance of metal‐substituted samples of α‐Fe 2 O 3 and computation of their electronic structures by the DV‐Xα method
Author(s) -
Sugihara Sunao,
Suzuki Chikashi,
Kameya Ryohei
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.22282
Subject(s) - thermoelectric effect , seebeck coefficient , figure of merit , metal , electrical resistivity and conductivity , materials science , thermoelectric materials , electronic structure , semiconductor , doping , lithium (medication) , thermal conductivity , chemistry , analytical chemistry (journal) , metallurgy , thermodynamics , optoelectronics , computational chemistry , composite material , physics , organic chemistry , medicine , quantum mechanics , endocrinology
We examined the effects of partial metal substitution on the electronic structure of α‐Fe 2 O 3 , with the aim of improving its thermoelectric performance. By powder metallurgy, we prepared samples of (Fe 2 ,Li) 2 O 3 in which part of the Fe was replaced by Li, added in the form of LiF. The electronic structures of the materials were examined by the DV‐Xα method. The lithium‐doped α‐Fe 2 O 3 is a promising thermoelectric semiconductor with a thermoelectric power of −411 μV/K, a resistivity of 3 × 10 −4 Ωm, and a thermal conductivity of 4 W/m K. The figure of merit is 0.13 × 10 −3 at 870 K, which is superior to that of TiO 2 ‐containing Fe 2 O 3 (0.04 × 10 −3 ). © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2009