中文摘要：

采用基于DFT理论的第一性原理方法研究了Ag-N共掺杂纤锌矿ZnO的晶格结构和电子结构,计算了包括共掺杂体系的晶格常数、杂质形成能和电子态密度等性质。研究结果显示,共掺改善了杂质原子对体相晶格结构的扰动,提高了掺杂的稳定性。此外,电子结构的计算表明共掺形成的受主能级较单掺时更浅,且空穴态的局域性降低,从而改善了p型ZnO的传导特性,表明受主共掺可能是一种比较有潜力的p型ZnO掺杂方式。计算与实验结果符合,为受主共掺形成p型ZnO的机理提供了理论支持。

英文摘要：

The crystal and electronic structure,involving the crystal lattice,impurity formation energy,as well as density of states,of Ag-N codoped wurtzite ZnO were simulated and then calculated by using the first-principles based on the density functional theory（DFT）,.The results show that codoping minimizes the changes of lattice constants resulted form the impurity atoms and improved the stability of the dopant.Besides,Ag-N codoping can form a shallower acceptor level and higher acceptor densities.Furthermore,the nonlocalization of hole carriers is enhanced,the conductivity characters of the p-type ZnO is therefore improved,indicating that the dual-acceptor codoping may be a promising way for generating p-type ZnO.The calculations compare well with the experimental results,which thus provide theoretical support to the formation mechanism of dual-acceptor induced p-type ZnO.