Modelling of point defects in monoclinic zirconia
Modelling of point defects in monoclinic zirconia
复制标题
DOI：
10.1016/s0022-3093(02)00974-2
复制
发表时间：
2002-05
影响因子：
3.5
通讯作者：
A. Foster;V. Sulimov;F. Gejo;A. Shluger;R. Nieminen
中科院分区：
文献类型：
--
作者：
A. Foster;V. Sulimov;F. Gejo;A. Shluger;R. Nieminen
采用平面波密度泛函理论计算了单斜氧化锆中的氧空位和间隙氧原子。在计算了间隙氧原子的结合能和结构以及中性氧空位的形成能后，我们考虑了这些缺陷的电子亲和力和电离势。这些性质在MOSFET器件中的硅/氧化物界面处尤其重要，其中硅可以用作电子和空穴源。结果表明，间隙氧原子和带正电荷的氧空位可以捕获电子，如果电子源（带偏移）是高于2.2 eV以上的氧化锆价带顶。
We present the results of plane wave density functional theory calculations of oxygen vacancies and interstitial oxygen atoms in monoclinic zirconia. After calculating the incorporation energies and structures of interstitial oxygen atoms and formation energies of neutral oxygen vacancies, we consider the electron affinities and ionisation potentials of these defects. These properties are especially important at the silicon/oxide interface in MOSFET devices, where silicon may serve as an electron and hole source. The results demonstrate that interstitial oxygen atoms and positively charged oxygen vacancies can trap electrons if the electron source (band offset) is higher than ∼2 eV above the top of the zirconia valence band.