Relationship between electrical properties and electronic structure of the thermoelectric Ag–In–Te system with chalcopyrite structure and its related defect-containing structure. (15th March 2019)

• Record Type: Journal Article
• Authors: Fujii, Yosuke; Tanaka, Koki; Kosuga, Atsuko
• Is Part Of: Scripta materialia. Number 162(2019)
• Page Start: 272
• Page End: 276
• Publication Date: 2019-03-15
• Subjects: Thermoelectric materials -- Ab-initio calculation -- Electrical properties -- Defects -- Chalcopyrite; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2018.11.017
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: We investigated the electrical properties and electronic structure of defect-containing chalcopyrite AgIn5 Te8 and chalcopyrite AgInTe2 . We found p-type AgIn5 Te8 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 AgIn5 Te8 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. Graphical abstract: Unlabelled Image