Relationship between electrical properties and electronic structure of the thermoelectric Ag-In-Te system with chalcopyrite structure and its related defect-containing structure

SCRIPTA MATERIALIA

卷:162

Article

Fujii, Yosuke^1,2  Tanaka, Koki¹  Kosuga, Atsuko^1,3 

[1] Osaka Prefecture Univ, Grad Sch Sci, Dept Phys Sci, Sakai, Osaka 5998531, Japan

[2] Osaka Prefecture Univ, Grad Sch Engn, Dept Elect Math & Phys, Sakai, Osaka 5998531, Japan

[3] JST, PRESTO, Kawaguchi, Saitama 3320012, Japan

关键词: Thermoelectric materials;    Ab-initio calculation;    Electrical properties;    Defects;    Chalcopyrite;   

DOI  :  10.1016/j.scriptamat.2018.11.017

来源: Elsevier

【 摘 要 】

We investigated the electrical properties and electronic structure of defect-containing chalcopyrite AgIn5Te8 and chalcopyrite AgInTe2. We found p-type AgIn5Te8 had worse electrical properties than AgInTe2, which is probably attribute to its lower mobility due to defects at its cation sites. Such defects would do the most to degrade its electrical properties because both compounds have similar valence band structure near the Fermi energy level. Conversely, n-type AgIn5Te8 might be a better thermoelectric material than AgInTe2, if not for its lower mobility, because it has better band structure, with multiple electron pockets at the high symmetry points in its conduction band. (C) 2018 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

【 授权许可】

Free