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Simulation of Thermoelectric Performance of Bulk SrTiO 3 with Two‐Dimensional Electron Gas Grain Boundaries
Author(s) -
Zhang Ruizhi,
Wang Chunlei,
Li Jichao,
Koumoto Kunihito
Publication year - 2010
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/j.1551-2916.2010.03619.x
Subject(s) - thermoelectric effect , materials science , grain boundary , condensed matter physics , boltzmann constant , fermi energy , thermoelectric materials , grain size , fermi gas , electron , fermi level , ceramic , density functional theory , chemistry , thermodynamics , metallurgy , physics , microstructure , computational chemistry , quantum mechanics
Density functional theory calculations and Boltzmann transport theory are used to simulate the thermoelectric properties of SrTiO 3 ceramics with two‐dimensional electron gas grain boundaries (GBs). This material can achieve a large thermoelectric figure of merit (ZT>1 at room temperature) by utilizing quantum confinement and energy filtering at GBs. The latter causes the ZT value to reach a maximum before decreasing with an increasing GB barrier height. The optimum barrier height was approximately 0.06 eV higher than the Fermi energy of the grain interior. Our results may aid the design of materials with environmentally benign thermoelectric oxides.