Comparative study of defect energetics in HfO2 and SiO2

Details Comparative study of defect energetics in HfO2 and SiO2 Comparative study of defect energetics in HfO2 and SiO2

2003-10-30

arxiv.org/abs/cond-mat/0310747v1

Physics

Condensed Matter

Materials Science

Revtex4, 3 pages and 1 figure, submitted to Appl. Phys. Lett

Scientific paper

10.1063/1.1650874

We perform ab initio calculations, based on density functional theory, of substitutional and vacancy defects in the monoclinic hafnium oxide (m-HfO2) and alpha-quartz (SiO2). The neutral oxygen vacancies and substitutional Si and Hf defects in HfO2 and SiO2, respectively, are investigated. Our calculations show that, for a large range of Hf chemical potential, Si substitutional defects are most likely to form in HfO2, leading to the formation of a silicate layer at the HfO2/Si interface. We also find that it is energetically more favorable to form oxygen vacancies in SiO2 than in HfO2, which implies that oxygen deficient HfO2 grown on top of SiO2 will consume oxygen from the SiO2.

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