First-principles study of native point defects in ZnO
First-principles study of native point defects in ZnO
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DOI：
10.1103/physrevb.61.15019
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发表时间：
2000-06-01
影响因子：
3.7
通讯作者：
Van de Walle, CG
中科院分区：
文献类型：
--
作者：
Kohan, AF;Ceder, G;Van de Walle, CG
关于氧化锌中本征点缺陷的表征仍然是一个有争议的问题。例如，锌过量的氧化锌的实验证据并不确定主要的缺陷是金属间隙还是氧空位。这些信息对于了解材料的行为和定制其众多的技术应用是必不可少的。我们用第一性原理赝势方法确定了氧化锌中本征点缺陷的电子结构、原子几何和形成能。考虑了间隙位、空位和反位在其相应的电荷态中的作用，并讨论了掺杂的影响。结果表明，锌空位和氧空位都是氧化锌中的相关缺陷。我们还提出了一种可能的跃迁机制和缺陷中心来解释实验观察到的绿色发光。
The characterization of native point defects in ZnO is still a question of debate. For example, experimental evidence for ZnO with an excess of Zn is inconclusive as to whether the dominant defects are metal interstitials or oxygen vacancies. This information is essential to understand the behavior of the material and to tailor its numerous technological applications. We use the first-principles pseudopotential method to determine the electronic structure, atomic geometry, and formation energy of native point defects in ZnO. Interstitials, vacancies, and antisites in their relevant charge states are considered and the effects of dopants are also discussed. The results show that both the Zn and O vacancies are the relevant defects in ZnO. We also propose a possible transition mechanism and defect center responsible for the experimentally observed green luminescence.