Ab initio Calculations of Intrinsic Point Defects in ZnSb

被引：77

作者：

Bjerg, Lasse ^{[2
,3
]}

Madsen, Georg K. H. ^{[1
]}

Iversen, Bo B. ^{[2
,3
]}

机构：

[1] Ruhr Univ Bochum, ICAMS, Dept Atomist Modelling & Simulat, Bochum, Germany

[2] Aarhus Univ, Dept Chem, DK-8000 Aarhus C, Denmark

[3] Aarhus Univ, iNANO, DK-8000 Aarhus C, Denmark

来源：

CHEMISTRY OF MATERIALS | 2012年 / 24卷 / 11期

基金：

新加坡国家研究基金会;

关键词：

thermoelectric materials; n-type; p-type; zintl; semiconductor; antimonides; doping bottleneck; TEMPERATURE TRANSPORT-PROPERTIES; AUGMENTED-WAVE METHOD; THERMOELECTRIC PROPERTIES; ZINTL PHASES; DISPLACEMENT FIELD; N-TYPE; COSB3; ZN4SB3; 1ST-PRINCIPLES; CRYSTALS;

D O I：

10.1021/cm300642t

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：

Several efficient thermoelectric materials have been found among the ternary Zintl antimonides. If the band structure is highly asymmetric around the band gap, the efficiency as either n- or p-type may differ significantly. The Zintl antimonides have generally been found to be p-type. Surprisingly, this also holds true for the narrow band gap binary ZnSb and Zn4Sb3. Using ab initio calculations, we investigate intrinsic point defects in ZnSb as a possible origin of the p-type conductivity. Only Zn vacancies are found to be present in significant amounts at room temperature. The low formation energy of negatively charged Zn defects pins the electronic chemical potential to the lower part of the band gap leading to intrinsic ZnSb being p-type. We discuss this finding as a general explanation of p-type conductivity in Zintl antimonides, and how to overcome the doping limits in these materials.

引用

页码：2111 / 2116

页数：6