Migration of oxygen vacancy in HfO2 and across the HfO2/SiO2 interface:: A first-principles investigation

被引：137
作者：
Capron, Nathalie
Broqvist, Peter
Pasquarello, Alfredo
机构：
[1] Univ Paris 06, F-75005 Paris, France
[2] Lab Chim Phys Mat & Rayonnement, F-75231 Paris 05, France
[3] Ecole Polytech Fed Lausanne, Inst Theoret Phys, CH-1015 Lausanne, Switzerland
[4] PHB Ecublens, IRRMA, CH-1015 Lausanne, Switzerland
来源：
APPLIED PHYSICS LETTERS | 2007年 / 91卷 / 19期
关键词：
D O I：
10.1063/1.2807282
中图分类号：
O59 [应用物理学];
学科分类号：
摘要：
Oxygen vacancy migration is studied in monoclinic HfO2 and across its interface with SiO2 through density functional calculations. In HfO2, long-range diffusion shows activation barriers of 2.4 and 0.7 eV for the neutral and doubly positively charged vacancy, respectively. In the latter case, the migration preferentially occurs along one-dimensional pathways. A HfO2/SiO2 interface model is constructed to address O vacancy migration across high-kappa gate stacks. The vacancy is shown to stabilize in its neutral charge state upon entering the SiO2 layer.
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页数：3
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