Comparative study of defect energetics in HfO[sub 2] and SiO[sub 2]

Scopel, W.L.; da Silva, Antônio J.R.; Orellana, W.; Fazzio, A.
March 2004
Applied Physics Letters;3/1/2004, Vol. 84 Issue 9, p1492
Academic Journal
We perform ab initio calculations, based on density functional theory, for substitutional and vacancy defects in the monoclinic hafnium oxide (m-HfO[sub 2]) and α-quartz (SiO[sub 2]). The neutral oxygen vacancies and substitutional Si and Hf defects in HfO[sub 2] and SiO[sub 2], respectively, are investigated. Our calculations show that, for a large range of Hf chemical potential, Si substitutional defects are most likely to form in HfO[sub 2], leading to the formation of a silicate layer at the HfO[sub 2]/Si interface. We also find that it is energetically more favorable to form oxygen vacancies in SiO[sub 2] than in HfO[sub 2], which implies that oxygen-deficient HfO[sub 2] grown on top of SiO[sub 2] will consume oxygen from the SiO[sub 2]. © 2004 American Institute of Physics.


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