Effect of dopants on the structure and properties of Ge2Sb2Te5 studied by Ab initio calculations

被引：24

作者：

Zhou, Jian ^{[1
]}

Sun, Zhimei ^{[1
]}

Xu, Lihua ^{[2
]}

Ahuja, Rajeev ^{[3
]}

机构：

[1] Xiamen Univ, Dept Mat Sci & Engn, Coll Mat, Xiamen 361005, Peoples R China

[2] Univ Sci & Technol Beijing, Dept Inorgan Nonmet Mat Sci, Sch Mat & Engn, Beijing 100083, Peoples R China

[3] Uppsala Univ, Div Mat Theory, Dept Phys & Mat Sci, SE-75121 Uppsala, Sweden

来源：

SOLID STATE COMMUNICATIONS | 2008年 / 148卷 / 3-4期

基金：

中国国家自然科学基金; 瑞典研究理事会;

关键词：

Ge2Sb2Te5; Structure; Ab initio calculations;

D O I：

10.1016/j.ssc.2008.07.046

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Ge2Sb2Te5 is technologically important for phase-change random access memory applications. In this work, the effect of doping Ag, Cd, in and Sn on the structure and chemical bonding of Ge2Sb2Te5 has been studied by ab initio calculations. It has been shown that the 3.7 at.% dopants drastically weaken the Te-Te bond strength in the -Te-(vacancy)-Te- configuration while maintaining its rocksalt symmetry. According to the analysis of formation energy, doping at the Ge site of Ge2Sb2Te5 phase is more favourable. The doped Ge2Sb2Te5 phases demonstrate either semiconductor or metallic behavior, which is attributed to the valence electrons of the dopants that mainly contribute to either the conductivity or chemical bonding. (C) 2008 Elsevier Ltd. All rights reserved.

引用

页码：113 / 116

页数：4

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