Defect- Controlled Electronic Properties in AZn2Sb2 Zintl Phases

被引：129

作者：

Pomrehn, Gregory S. ^{[1
]}

Zevalkink, Alex ^{[1
]}

Zeier, Wolfgang G. ^{[1
]}

van de Walle, Axel ^{[2
]}

Snyder, G. Jeffrey ^{[1
]}

机构：

[1] CALTECH, Pasadena, CA 91125 USA

[2] Brown Univ, Sch Engn, Providence, RI 02912 USA

来源：

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION | 2014年 / 53卷 / 13期

关键词：

defect formation; electronic transport; phase stability; Zintl phases; THERMOELECTRIC-MATERIALS; ELECTRONEGATIVITY; EFFICIENCY; CHEMISTRY; COMPOUND; CAAL2SI2;

D O I：

10.1002/anie.201311125

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Experimentally, AZn(2)Sb(2) samples (A=Ca, Sr, Eu, Yb) are found to have large charge carrier concentrations that increase with increasing electronegativity of A. Using density functional theory (DFT) calculations, we show that this trend can be explained by stable cation vacancies and the corresponding finite phase width in A(1-x)Zn(2)Sb(2) compounds.

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收藏

页码：3422 / 3426

页数：5

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