Simultaneous optimization of power factor and thermal conductivity via Te and Se double substitution in Cu12Sb4S13 tetrahedrite. (November 2020)

• Record Type: Journal Article
• Authors: Rout, Umasankar; Tippireddy, Sahil; Werbach, Katharina; Pambannan, Padaikathan; Rogl, Gerda; Rogl, Peter; Mallik, Ramesh Chandra
• Is Part Of: Scripta materialia. Number 188(2020)
• Page Start: 151
• Page End: 156
• Publication Date: 2020-11
• Subjects: Tetrahedrite -- Raman spectroscopy -- Density functional theory (DFT) -- Electrical properties -- Mechanical properties; Materials -- Periodicals; Metallurgy -- Periodicals; Metalen; Legeringen; Materiaalkunde; Metals, metalworking and machinery industries; Metals; Electronic journals; 620.11
• DOI: 10.1016/j.scriptamat.2020.07.036
• Languages: English
• ISSNs: 1359-6462

Abstract

Abstract: The present study reports the structural, electronic, elastic, and thermoelectric properties of Cu12 Sb3.9 Te0.1 S13- x Se x ( x = 0, 0.1, 0.5, 0.75 and 1) tetrahedrite. The thermal conductivity was reduced due to charge carrier compensation (by Te), weakening of the Sb-S bond and local chemical disorder (induced by Se), resulting in a low mean sound velocity. Simultaneously, the power-factor was maintained high from an enhancement of the density of states near the Fermi level due to Se. Consequently, a maximum figure of merit ~0.84 at 673 K was achieved for the Cu12 Sb3.9 Te0.1 S12.5 Se0.5 sample due to concomitant optimisation of the power-factor and thermal conductivity. Graphical abstract: Image, graphical abstract