ZnO氧空位与掺杂原子相互作用第一性原理研究

First-principles Study on the Interaction between Oxygen Vacancies of ZnO and Doping Atoms

利用第一性原理对Ag,N,K三种不同族元素掺杂氧化锌的电子结构进行了研究,计算了完整晶胞和存在氧空位缺陷时掺杂晶胞的晶格结构、氧空位形成能、态密度及能带结构。氧空位会使受主掺杂的晶格常数及晶胞体积变大;在钾掺杂的晶胞中氧空位的形成能更低,更容易产生氧空位;三种不同的掺杂体系中,Ag掺杂的空穴电导率最高;最后分析了氧空位对三种掺杂体系导电性的影响。

The three different typical p-type impurities Ag, N, K were investigated by first-principles. The lattice structure, band structure, density of state and formation energy of oxygen （O） vacancies were calculated under the condition of perfect crystal and defect crystal with O vacancies, respectively. The results reveal that lattice constant and unit cell volume are increased in accepter doped cells. The formation energy of O vacancies is lowest in K-doped cells, and the Ag-doped has highest hole conductivity. It is easier for K-doped to form O vacancies. Finally, effects of O vacancies to the conductivity of three doped systems were analyzed.