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• W2095253485 abstract "The thermoelectric properties of filled gallium-germanium clathrates are analyzed from a band-structure point of view. Using the virtual crystal approximation the undoped clathrates are calculated to be semiconductors with band gaps around 0.6--0.9 eV. The conduction bands hybridize with the unoccupied d states of the guest atoms. This means that the thermoelectric properties of n-doped type-I clathrates depend strongly on the guest atom while p doped clathrates are relatively unaffected. The type-VIII structures have disperse bands centered around the voids in the framework structure. This explains the low effective masses observed for n-doped type-VIII structures. It also means that the electronic structure and thermoelectric properties are relatively independent of the guest atom and that p-doped should have favorable thermoelectric properties while n-doped type-VIII structures have poor properties. We estimate a figure of merit of 1.2 at 400 K for an optimally p-doped europium-VIII clathrate. In addition we predict that the strontium-VIII clathrate should be stable." @default.
• W2095253485 created "2016-06-24" @default.
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• W2095253485 date "2003-09-30" @default.
• W2095253485 modified "2023-09-23" @default.
• W2095253485 title "Electronic structure and transport in type-I and type-VIII clathrates containing strontium, barium, and europium" @default.
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• W2095253485 doi "https://doi.org/10.1103/physrevb.68.125212" @default.
• W2095253485 hasPublicationYear "2003" @default.
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