中文摘要：

该文采用第一性原理赝势法研究了氮掺杂于ZnO中其化合价变化的情况,研究结果表明氮掺杂于ZnO中取代氧原子的氮原子其受主态并非是整数-3价,而是介于-2与-3价之间,这就说明了为什么氮掺杂所得的ZnO其p型导电较弱的原因.

英文摘要：

The First-Principles with pseudopotential method based on the Density Functional Theory was applied to investigate the chemical valence change of nitrogen doping ZnO. The results suggested that the acceptor chemical valence of nitrogen which substituted oxygen site is not - 3, but is between - 2 and - 3, this results also explain the problem that why the p-type ZnO with nitrogen doping ZnO is very poor.