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

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.