Electronic structures of semiconducting alkaline-earth metal silicides

被引：1
|
作者：
Imai, Y [1 ]
Watanabe, A [1 ]
Mukaida, M [1 ]
Kobayashi, K [1 ]
Tsunoda, T [1 ]
机构：
[1] Natl Inst Adv Ind Sci Technol, AIST Tsukuba Cent 5, Tsukuba, Ibaraki 3058565, Japan
来源：
XXI INTERNATIONAL CONFERENCE ON THERMOELECTRICS, PROCEEDINGS ICT '02 | 2002年
关键词：
D O I：
10.1109/ICT.2002.1190274
中图分类号：
O414.1 [热力学];
学科分类号：
摘要：
Electronic structures and densities of states of the following alkaline-earth metal silicides have been calculated using the first-principle pseudopotential method; Mg2Si, BaSi2, Ca2Si, and Sr2Si. Energetics of these in their equilibrium structures in comparison with other hypothetical structures (i.e. Ca2Si-type Mg2Si and Mg2Si-type Ca2Si) are also considered to clarify the structural change of alkaline-earth metal silicides with the promotion to the heavier elements. The semiconducting behaviors of these could be predicted though the energy band gaps calculated were about 40% of the actual measured values. Energetics of the non-stoichiometry and the atomic site of dopants for Mg2Si are also discussed.
引用
收藏
页码：98 / 101
页数：4
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