基于第一性原理的镧掺杂氧化锌的性质研究

Study on the properties of lanthanum doped zinc oxide based on first principles

本文采用第一性原理计算方法开展La掺杂ZnO的缺陷研究,分析了La在ZnO中的不同占位缺陷:替换位和间隙位缺陷的形成能、能带和态密度;证明了La掺杂ZnO的生长过程中,La替换Zn原子形成替换位缺陷的可能性要比进入间隙位形成间隙位缺陷大,而在形成替换位缺陷时,选择富氧的生长环境要比富锌的生长环境好,替换位缺陷有助于提高ZnO的导电能力,改善ZnO的性能.本文的研究结果能够为La掺杂ZnO的实验和应用提供一定的理论参考.

This article adopts the first principles calculation method to study the defects of La doped ZnO,and analyzes the different occupying defects of La in ZnO:the formation energies,energy bands,and densities of states of substitution and interstitial defects.It has been proven that during the growth process of La doped ZnO,the possibility of La atoms replacing of Zn atoms to form substitution site defects is greater than that of La entering the interstitial site to form interstitial site defects.When forming substitution site defects,choosing an oxygen rich growth environment is better than a zinc rich growth environment.Substitution site defects can enhance the conductivity of ZnO and improve its performance.The research results of this article can provide a certain theoretical reference for the experiments and applications of La doped ZnO.