Reduction of Monoclinic HfO2: A Cascading Migration of Oxygen and Its Interplay with a High Electric Field,The Journal of Physical Chemistry C

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Reduction of Monoclinic HfO2: A Cascading Migration of Oxygen and Its Interplay with a High Electric Field
The Journal of Physical Chemistry C ( IF 3.3 ) Pub Date : 2016-10-21 00:00:00 , DOI: 10.1021/acs.jpcc.6b06913
Boubacar Traoré _{1,

2,

3,

4} , Philippe Blaise _{3,

4} , Benoît Sklénard _{3,

4}

Affiliation

Using density functional theory, we investigated the formation of an extended Frenkel pair (EFP) in monoclinic m-HfO₂ which we propose to be a prototype defect in oxide reduction by an intense electric field. We studied an emission mechanism that involves the cascading migration of 3-fold coordinated O atoms along the [001̅] direction leading to a well separated pair of oxygen vacancy (V_O)/oxygen interstitial (O_i). For the neutral case, the calculated energy barrier at 5.2 eV is in good agreement with the activation energy value extracted from time to breakdown tests, supporting a thermochemical model for oxygen extraction from HfO₂. An associated net dipole develops itself along the calculated emission path leading to an estimated critical electric field of 10 MV/cm. The role of charge injection on EFP formation and diffusion is also studied and shows a consequent lowering of the activation energy to 2.9 eV. The electroforming of an oxygen poor filament is commented in the framework of resistive random access memories.

中文翻译：

单斜HfO _2的还原：氧的级联迁移及其与高电场的相互作用

使用密度泛函理论，我们调查了单斜晶m-HfO _2中扩展的Frenkel对（EFP）的形成，我们认为这是强电场还原氧化物的原型缺陷。我们研究了一种发射机理，该机理涉及3倍配位的O原子沿[001̅]方向的级联迁移，从而导致氧空位（V _O）/氧间隙（O _i）相互分开。对于中性情况，计算得出的5.2 eV的能垒与从时间到击穿测试中提取的活化能值非常吻合，支持了从HfO ₂提取氧气的热化学模型。关联的净偶极子沿着计算出的发射路径发展，从而导致估计的10 MV / cm的临界电场。还研究了电荷注入对EFP形成和扩散的作用，结果表明其活化能降低到2.9 eV。贫氧灯丝的电铸在电阻随机存取存储器的框架中得到了评论。

更新日期：2016-10-21

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