Investigation of interstitial hydrogen and related defects in ZnO.
Investigation of interstitial hydrogen and related defects in ZnO.
复制标题
ZnO 中间隙氢及相关缺陷的研究。
DOI：
10.1039/c2cp42928d
复制
发表时间：
2012
期刊：
影响因子：
--
通讯作者：
C. Hättig
中科院分区：
文献类型：
--
作者：
J. Kossmann;C. Hättig
我们通过使用PBE泛函在密度泛函理论中执行嵌入式簇计算来研究大块氧化锌中的缺陷。我们得到并讨论了锌空位和锌位置上的铜、铍、锰、钙等取代原子上的间隙氢和氢配合物的平衡结构和振动谱。所有这些缺陷的振动频率都不同，这些振动频率可以分配给现有的实验数据，其一致性超过了早先在局部（自旋）密度近似内的计算结果。这有助于更好地理解这些体缺陷，并有助于回答一些悬而未决的问题，例如在3326 cm（-1）的红外光谱中观察到的信号的分配。此外，计算的振动谱可以作为一个基准，并有助于解释未来的实验结果。
We investigate defects in bulk zinc oxide by performing embedded cluster calculations within the density functional theory using the PBE functional. We obtain and discuss equilibrium structures and vibrational spectra of interstitial hydrogen species and of hydrogen complexes at zinc vacancies and at substitutional atoms like copper, beryllium, manganese and calcium in zinc positions. All of these defects differ in their vibrational frequencies which can be assigned to existing experimental data with an agreement that surpasses the results of earlier calculations within the local (spin) density approximation. This leads to a better understanding of these bulk defects and helps to answer some open questions, as e.g. the assignment of a signal observed in infra red spectra at 3326 cm(-1). Furthermore, the computed vibrational spectra may serve as a benchmark and assist in the interpretation of future experimental results.