Charge state of the O2 molecule during silicon oxidation through hybrid functional calculations

被引：17

作者：

Alkauskas, Audrius ^{[1
,2
]}

Broqvist, Peter ^{[1
,2
]}

Pasquarello, Alfredo ^{[1
,2
]}

机构：

[1] Ecole Polytech Fed Lausanne, Inst Theoret Phys, CH-1015 Lausanne, Switzerland

[2] PHB Ecublens, Inst Romand Rech Numer Phys Mat, CH-1015 Lausanne, Switzerland

来源：

PHYSICAL REVIEW B | 2008年 / 78卷 / 16期

基金：

瑞士国家科学基金会;

关键词：

D O I：

10.1103/PhysRevB.78.161305

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We study the charge state of the diffusing O-2 molecule during silicon oxidation through hybrid functional calculations. We calculate charge-transition levels of O-2 in bulk SiO2 and use theoretical band offsets to align these levels with respect to the Si band edges. To overcome the band-gap problem of semilocal density functionals, we employ hybrid functionals with both predefined and empirically adjusted mixing coefficients. We find that the charge-transition level epsilon(0/-) in bulk SiO2 occurs at similar to 1.1 eV above the silicon conduction-band edge, implying that the O-2 molecule diffuses through the oxide in the neutral charge state. While interfacial effects concur to lower the charge-transition level, our estimates suggest that the neutral charge state persists until silicon oxidation.

引用

页数：4

共 43 条

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