摘 要：本文首先介绍InN的应用现状和发展前景，对它的电子迁移、宽禁带特性及光学性质作了一定的概述，得出目前p型掺杂的优点，同样也给出要实现p型掺杂存在的困难，然后本文对所用原理（DFT）及软件（CASTEP）功能设置进行了一些简单介绍。最后模拟试验是采用基于密度函数理论（DFT）的总能量平面波超软赝势法，利用CASTEP软件包，对Mg, Zn掺杂InN的32原子超原胞体系进行了几何结构优化，从理论上给出掺杂和非掺杂体系的晶体结构参数，其中非掺杂体系的理论值和实验值符合很好，计算了掺杂InN晶体的结合能，总体密度，集居数，差分电荷密度，并对此做了细致的分析，计算结果表明， Mg在InN中的溶解度更大，并能提供更多的空穴态，非常有利于InN的p型掺杂。
关键词：氮化铟，p型掺杂，电子结构，第一性原理
Abstract：This paper introduces InN’s application situation and it’s development prospect firstly. About its electron transport, optical properties and wide band gap characteristics were making a summarize, thus we got a conclusion that the P- type doped of InN have some advantages, at the same time we also given to realize the difficulties about the p-type doped. Then the paper on the principle (DFT) and the software (CASTEP) settings made some simple introduction. At last the geometrical structure of Mg, Zn doped 32-atom super cell of InN was optimized using the ultra-soft pseudo potential method of total-energy plane wave based upon the density functional theory (DFT). Cell parameters of both doped and undoped cells were calculated theoretically. The band energy, partial density of states , Mullikan charges, electron density differences of doped InN crystal were calculated and discussed in detail. The results revealed that compared with Zn, Mg substituting for In has the greatest solubility and yield more states of holes. So Mg is suitable for p-type doped of InN.
Key words: InN , p-type doped, electronic structure, first-principle
