Hole-injection-induced structural transformation of oxygen vacancy in α-quartz
Hole-injection-induced structural transformation of oxygen vacancy in α-quartz
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DOI：
10.1143/jjap.37.l232
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发表时间：
1998-02-15
期刊：
影响因子：
--
通讯作者：
Oshiyama, A
中科院分区：
文献类型：
--
作者：
Oshiyama, A
利用第一性原理总能量计算确定了α - 石英中氧空位的电荷态相关结构稳定性。研究发现，中性和带正电的氧空位呈现双稳态，并且在双正电和双负电状态下会发生自发的结构转变。这种结构转变诱导出一种新的电子陷阱，可能导致SiO₂薄膜的退化。
Charge-state-dependent structural stability of oxygen vacancy in alpha-quartz is determined by using first-principles total-energy calculations. It is found that neutral and positively charged oxygen vacancies show bistability, and that a spontaneous structural transformation occurs for doubly positively and doubly negatively charged states. The structural transformation induces a new electron trap, possibly causing the degradation of SiO2 thin films.