| Autor: |
Li, D.C., Fang, L., Deng, S.K., Ruan, H.B., Saleem, M., Wei, W.H., Kong, C.Y. |
| Předmět: |
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| Zdroj: |
Journal of Electronic Materials; May2011, Vol. 40 Issue 5, p1298-1303, 6p, 2 Charts, 3 Graphs |
| Abstrakt: |
In this work, the effects of filling atoms on the structural and electronic properties of type I clathrates MGaGe (M = Ba, Sr, Yb) have been investigated by first-principles calculations. It is found that these alloys are all indirect-gap semiconductors, among which YbGaGe possesses the smallest band gap and the largest bulk modulus, and a unique feature of a sharp peak in the density of states (DOS) near the Fermi level, implying good potential as a thermoelectric material for band engineering. Moreover, calculations indicate direct chemical bonds between Yb and the nearest host Ga/Ge atoms, which can play an important role in the reduction of the lattice thermal conductivity via large off-center rattling of the Yb in the larger cage of the clathrate structure, suggesting that YbGaGe is of interest for future thermoelectric applications. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
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