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首页> 外文期刊>Physica Scripta: An International Journal for Experimental and Theoretical Physics >First-principles study of p-type conductivity of N-Al/Ga/In co-doped ZnO
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First-principles study of p-type conductivity of N-Al/Ga/In co-doped ZnO

机译：N-Al / Ga / In共掺杂ZnO p型电导率的第一性原理研究

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摘要

N-mono doped and N-Al/Ga/In co-doped ZnO were investigated by first-principles calculations. We have studied the structural and electrical properties, the p-type conductivities and the defects formation energies of different doped structures. The results showed that the Fermi level moved downward into the valance band and showed p-type conductivity after doping. From the hole carriers analysis, it was found that the hole carriers concentration in N-doped ZnO was larger than the others and had a greater hole effective mass, while the co-doping ZnO had a better carriers transfer character, and the (N,Ga)-ZnO structure showed optimal mobility. The defects formation energy of N-ZnO was relatively high; however, the value of the (N-Al)-ZnO structure on both the O-rich and Zn-rich conditions was low, implying a feasible dual-doped approach.
机译：通过第一性原理计算研究了N-单掺杂和N-Al / Ga / In共掺杂的ZnO。我们研究了不同掺杂结构的结构和电学性质，p型电导率以及缺陷形成能。结果表明，费米能级向下移动到价带，并在掺杂后显示出p型电导率。从空穴载流子分析中发现，N掺杂的ZnO中的空穴载流子浓度比其他离子大，并且空穴有效质量更大，而共掺杂ZnO的载流子转移特性更好，并且（N， Ga）-ZnO结构显示出最佳的迁移率。 N-ZnO的缺陷形成能较高。然而，在富O和富锌条件下，（N-Al）-ZnO结构的值都很低，这意味着可行的双掺杂方法。

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