Title :
Prediction of room temperature high thermopower in n-type filled skutterudites La-Rh-Ru-Sb
Author :
Fornari, Marco ; Singh, David J.
Author_Institution :
Center for Comput. Mater. Sci., Naval Res. Lab., Washington, DC, USA
fDate :
Aug. 29 1999-Sept. 2 1999
Abstract :
First principles density functional calculations for the La(Ru,Rh)/sub 4/Sb/sub 12/ system reveal a multi-valley conduction band structure with highly anisotropic, heavy mass band minima. Analysis of these results using kinetic transport theory yields high n-type thermopower above 150 /spl mu/V/K in the technologically important range 150-300 K with doping in the mid 10/sup 19/ cm/sup -3/ range. The calculations also show evidence for weak Ru-Rh alloy scattering implying that reasonable mobilities are possible if La-filling can be controlled.
Keywords :
ab initio calculations; antimony alloys; band structure; carrier mobility; conduction bands; density functional theory; lanthanum alloys; many-valley semiconductors; rhodium alloys; ruthenium alloys; thermoelectric power; 150 to 300 K; La(RhRu)/sub 4/Sb/sub 12/; La(Ru,Rh)/sub 4/Sb/sub 12/ system; La-Rh-Ru-Sb; La-filling; first principles density functional calculations; high n-type thermopower; highly anisotropic heavy mass band minima; kinetic transport theory; mobilities; multi-valley conduction band structure; n-type filled skutterudites; room temperature high thermopower; weak Ru-Rh alloy scattering; Alloying; Conducting materials; Electrons; Informatics; Kinetic theory; Laboratories; Materials science and technology; Tellurium; Temperature dependence; Thermal conductivity;
Conference_Titel :
Thermoelectrics, 1999. Eighteenth International Conference on
Conference_Location :
Baltimore, MD, USA
Print_ISBN :
0-7803-5451-6
DOI :
10.1109/ICT.1999.843324
