Substitutional and interstitial impurity p-type doping of thermoelectric Mg2Si: a theoretical study

被引:22
作者
Hirayama, Naomi [1 ]
Iida, Tsutomu [2 ]
Sakamoto, Mariko
Nishio, Keishi [2 ]
Hamada, Noriaki [3 ,4 ]
机构
[1] Osaka Univ, Grad Sch Sci, 1-1 Machikaneyama, Toyonaka, Osaka 5600043, Japan
[2] Tokyo Univ Sci, Fac Ind Sci & Technol, Tokyo, Japan
[3] Osaka Univ, Ctr Spintron Res Network, Toyonaka, Osaka, Japan
[4] Tokyo Univ Sci, Fac Sci & Technol, Noda, Chiba, Japan
关键词
Magnesium silicide; hole doping; thermoelectric properties; interstitial insertion; p-type semiconductor; structural stability; ELECTRONIC-STRUCTURE; PERFORMANCE; LI;
D O I
10.1080/14686996.2019.1580537
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
The narrow-gap magnesium silicide semiconductor Mg2Si is a promising mid-temperature (600-900 K) thermoelectric material. It intrinsically possesses n-type conductivity, and n-type dopants are generally used for improving its thermoelectric performance; however, the synthesis of p-type Mg2Si is relatively difficult. In this work, the hole doping of Mg2Si with various impurity atoms is investigated by performing first principles calculations. It is found that the Ag-doped systems exhibit comparable formation energies Delta E calculated for different impurity sites (Mg, Si, and interstitial 4b ones), which may explain the experimental instability of their p-type conductivity. A similar phenomenon is observed for the systems incorporating alkali metals (Li, Na, and K) since their Delta E values determined for Mg (p-type) and 4b (n-type) sites are very close. Among boron group elements (Ga and B), Ga is found to be favorable for hole doping because it exhibits relatively small Delta E values for Si (p-type) sites. Furthermore, the interstitial insertion of Cl and F atoms into the crystal lattice leads to hole doping because of their high electronegativity. [GRAPHICS] .
引用
收藏
页码:160 / 172
页数:13
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