Effects of intrinsic defects on effective work function for Ni/HfO2 interfaces
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- 作者：Kehua Zhonga ; c ; khzhong@fjnu.edu.cn" class="auth_mail" title="E-mail the corresponding author ; Guigui Xua ; b ; Jian-Min Zhanga ; c ; Renyuan Liaoa ; c ; Zhigao Huanga ; c ; zghuang@fjnu.edu.cn" class="auth_mail" title="E-mail the corresponding author
- 关键词：Ni/HfO2 interface ; First-principles ; Effective work function ; Intrinsic defect
- 刊名：Materials Chemistry & Physics
- 出版年：2016
- 出版时间：1 May 2016
- 年：2016
- 卷：174
- 期：Complete
- 页码：41-53
- 全文大小：3784 K
文摘
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The interfaces with O–Ni combining bonds are more energetically favorable.
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The change of EWF is 1.8 eV for Hf terminated interfaces with Ni substitution for Hf.
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The change of EWF is 3.2 eV for Hf terminated interfaces with Hf vacancy.
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The change of EWF is 2.0 eV for O terminated interfaces with O vacancy.
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Results are explained by interface dipole density, ionic valence and occupied states.