Details

Autor(en) / Beteiligte

• Knížek, K
• Levinský, P
• Hejtmánek, J

Titel

[{\hbox {LDA}}+{\hbox {U}}\] Calculation of Electronic and Thermoelectric Properties of Doped Tetrahedrite \[{\hbox {Cu}}_{12}{\hbox {Sb}}_{4}{\hbox {S}}_{13}\]

Ist Teil von

• Journal of electronic materials, 2019-04, Vol.48 (4), p.2018-2021

Ort / Verlag

Warrendale: Springer Nature B.V

Erscheinungsjahr

2019

Quelle

Springer LINK 全文期刊数据库

Beschreibungen/Notizen

• Tetrahedrite-based thermoelectric materials have received much attention in recent years due to their good thermoelectric performance and earth-abundance. The parent compound \[{\hbox {Cu}}_{12}{\hbox {Sb}}_{4}{\hbox {S}}_{13}\] exhibits a high power factor and low lattice thermal conductivity. Further enhancement of the thermoelectric figure of merit ZT is expected in substituted compounds, primarily at the Cu site \[{\hbox {Cu}}_{12-x}{\hbox {M}}_{x}{\hbox {Sb}}_{4}{\hbox {S}}_{13}\]. In this work we have studied the impact of substitution effects on thermoelectric properties using density-functional theory electronic structure calculations in combination with calculation of electrical transport properties by the BoltzTrap program.