Sn^+离子注入PbTe的结构及其量子化学计算研究  

Quantum Chemistry Study on the Structural Characteristics of PbTe Thermoelectric Material with Sn Ion Implantation

作　　者：沈强[1] 张联盟[1] 王传彬[1] 

机构地区：[1]武汉理工大学

出　　处：《武汉理工大学学报》2001年第11期1-3,7,共4页Journal of Wuhan University of Technology

基　　金：国家自然科学基金资助 (5 95 810 0 2 )

摘　　要：依据 Sn+离子注入 Pb Te形成 Pb1 - x Snx Te注入薄层中 Sn的存在形式和结构特征 ,构建起量子化学计算的计算模型。应用离散变分 Xα量子化学计算方法重点研究了 Sn+离子注入对 Pb Te的化学键性质以及对热电性能的影响。结果表明 ,Sn+离子注入在一定程度上减弱了 Pb Te结构中共价键的强度 ,使材料的电导率增大、热导率降低 。According to the chemical states of the tin atoms in Pb1-xSnxTe and PbTe lattice structure, models for quantum chemistry calculation has been established. The bond energy properties and their effects on the thermoelectric properties were mainly studied by using a DV-Xα method. The results show that, the covalent bond of PbTe becomes weaker after being implanted by Sn+ ion. Therefore, the electrical conductivity increases and the thermal conductivity decreases. Thus improves the thermoelectric properties of PbTe.

关 键 词：PBTE 热电材料 离子注入 量子化学 计算模型 Sn^+ 锡 结构 半导体 碲化铅 

分 类 号：O641.121[理学—物理化学] TN304.203[理学—化学]