Atomic structure of In2O3–ZnO systems
Atomic structure of In2O3–ZnO systems
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DOI：
10.1063/1.2751596
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发表时间：
2007-06
影响因子：
4
通讯作者：
Yanfa Yan;J. D. Silva;S. Wei;M. Al‐Jassim
中科院分区：
文献类型：
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作者：
Yanfa Yan;J. D. Silva;S. Wei;M. Al‐Jassim
作者提出了第一性原理密度泛函理论研究的In 2 O3-ZnO系统的原子结构。他们发现In 2 O3-ZnO系统具有多型结构，其由被作为反转边界的单个In-O八面体层分隔的纤锌矿（Zn scinIn）O板组成。另一种类型的边界与极性反转形成的五重协调的In和Zn原子存在内部的（Zn scinIn）O片。作者发现，（Zn scinIn）O板片内部的这些极性反转边界更倾向于低能量调制结构。
The authors present first-principles density-functional theory studies on the atomic structure of the In2O3–ZnO system. They find that the In2O3–ZnO system has a polytypoid structure, which consists of wurtzite (Zn∕In)O slabs separated by single In–O octahedral layers that are inversion boundaries. Another type of boundary with polarity inversion formed by fivefold coordinated In and Zn atoms exists inside the (Zn∕In)O slabs. The authors find that these polarity-inversion boundaries inside the (Zn∕In)O slabs prefer a low-energy modulated structure.