First principles investigation of charge transition levels in monoclinic, orthorhombic, tetragonal, and cubic crystallographic phases of HfO2

被引：25

作者：

Alam, Md Nur K. ^{[1
,2
]}

Clima, S. ^{[1
]}

O'Sullivan, B. J. ^{[1
]}

Kaczer, B. ^{[1
]}

Pourtois, G. ^{[1
,3
]}

Heyns, M. ^{[1
,2
]}

Van Houdt, J. ^{[1
,4
]}

机构：

[1] IMEC, Inst Microelect, B-3001 Leuven, Belgium

[2] Katholieke Univ Leuven, Dept Mat Engn, B-3001 Leuven, Belgium

[3] Univ Antwerp, PLASMANT, B-2610 Antwerp, Belgium

[4] Katholieke Univ Leuven, Dept Phys & Astron, B-3001 Leuven, Belgium

来源：

JOURNAL OF APPLIED PHYSICS | 2021年 / 129卷 / 08期

基金：

欧盟地平线“2020”;

关键词：

Oxygen vacancies - Point defects;

D O I：

10.1063/5.0033957

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

A first-principles study of native point defects in monoclinic, cubic, two different tetragonal, and five different orthorhombic phases of hafnia (HfO2) is presented. They include vacancy of tri-coordinated and tetra-coordinated oxygen, metal vacancy, interstitial metal, and interstitial oxygen. Defect formation energy, trap depth, and relaxation energy upon optical excitation of defects are listed. The trap depth of oxygen vacancies shows little variation among different phases compared to other defects. Results of the trap depth are compared against measurements and found to have reasonable agreement.

引用

页数：7

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