期刊
JOURNAL OF ELECTRONIC MATERIALS
卷 40, 期 5, 页码 1298-1303出版社
SPRINGER
DOI: 10.1007/s11664-011-1621-1
关键词
Clathrates; thermoelectric materials; electronic structure; guest-framework interaction; first-principles calculations
资金
- National Natural Science Foundation of China [11074314, 50902119, 50942021]
- Graduate Innovation foundation [CDJXS 11102210, CDJXS10102207]
- Third Stage of 211'' Innovative Talent Training Project [S-09109]
- Chongqing University [2010063072, 2010121556]
In this work, the effects of filling atoms on the structural and electronic properties of type I clathrates M8Ga16Ge30 (M = Ba, Sr, Yb) have been investigated by first-principles calculations. It is found that these alloys are all indirect-gap semiconductors, among which Yb8Ga16Ge30 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 Yb8Ga16Ge30 is of interest for future thermoelectric applications.
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