A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides,The Journal of Physical Chemistry Letters

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A Unifying Perspective on Oxygen Vacancies in Wide Band Gap Oxides
The Journal of Physical Chemistry Letters ( IF 4.8 ) Pub Date : 2017-12-27 00:00:00 , DOI: 10.1021/acs.jpclett.7b03028
Christopher Linderälv ₁ , Anders Lindman ₁ , Paul Erhart ₁

Affiliation

Wide band gap oxides are versatile materials with numerous applications in research and technology. Many properties of these materials are intimately related to defects, with the most important defect being the oxygen vacancy. Here, using electronic structure calculations, we show that the charge transition level (CTL) and eigenstates associated with oxygen vacancies, which to a large extent determine their electronic properties, are confined to a rather narrow energy range, even while band gap and the electronic structure of the conduction band vary substantially. Vacancies are classified according to their character (deep versus shallow), which shows that the alignment of electronic eigenenergies and CTL can be understood in terms of the transition between cavity-like localized levels in the large band gap limit and strong coupling between conduction band and vacancy states for small to medium band gaps. We consider both conventional and hybrid functionals and demonstrate that the former yields results in very good agreement with the latter provided that band edge alignment is taken into account.

中文翻译：

宽带隙氧化物中氧空位的统一观点

宽带隙氧化物是通用材料，在研究和技术中具有众多应用。这些材料的许多特性与缺陷密切相关，最重要的缺陷是氧空位。在这里，使用电子结构计算，我们发现与氧空位相关的电荷跃迁能级（CTL）和本征态在很大程度上决定了它们的电子性能，即使带隙和电子都被限制在相当窄的能量范围内导带的结构变化很大。空缺是根据其性质（深层还是浅层）进行分类的，这表明，根据大带隙极限中的腔状局部能级之间的过渡以及中小到中带隙的导带与空位状态之间的强耦合，可以理解电子本能与CTL的对准。我们同时考虑了常规功能和混合功能，并证明了前者的产量与后者的一致性非常好，只要考虑到了带边对准的话。

更新日期：2017-12-27

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