Energetic consideration of the conduction type of Mg2Si doped with Cu, Ag, or Au using first-principle calculations

被引:21
作者
Imai, Yoji [1 ]
Mori, Yoshihisa [2 ]
Nakamura, Shigeyuki [3 ]
Takarabe, Ken-ichiro [2 ]
机构
[1] Natl Inst Adv Ind Sci & Technol, Tsukuba, Ibaraki 3058565, Japan
[2] Okayama Univ Sci, Kita Ku, Okayama 7000005, Japan
[3] Tsuyama Natl Coll Technol, Tsuyama, Okayama 7088509, Japan
关键词
Intermetallics; Semiconductors; Electronic properties; Computer simulation; THERMOELECTRIC PROPERTIES;
D O I
10.1016/j.jallcom.2012.09.026
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Electronic energy calculations of Cu-, Ag-, or Au-doped Mg2Si, expected thermoelectric energy conversion materials, have been performed using a density-functional theory assuming that doped elements will work as either (1), substitutional impurities of Mg or Si sites of the Mg2Si lattice, or (2), inserted impurities into its 4b sites. From the energetic point of view, it was found that Cu will be most favorably inserted into the 4b site of Mg2Si, resulting in making a p-type compound. Au will substitute Si of Mg2Si lattice to make an n-type compound. Ag will make both of an interstitial compound and a substitutional compound where Mg and Si are almost equally replaced, but the overall conduction type would be p-type. These predictions agrees well to the observed facts for Ag- and Au-doped Mg2Si but does not for Cu-doped Mg2Si, perhaps because of insufficient solubility of Cu into Mg2Si to compensate the n-type carriers of undoped Mg2Si. (c) 2012 Elsevier B.V. All rights reserved.
引用
收藏
页码:175 / 178
页数:4
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