Thermodynamic properties of the Si-SiO2 system

被引：11

作者：

Capron, N

Boureau, G

Pasturel, A

Hafner, J

机构：

[1] Univ Paris 06, Lab Chim Phys Mat & Rayonnement, F-75231 Paris 05, France

[2] CNRS, Lab Phys Numer, F-38042 Grenoble, France

[3] Univ Vienna, Inst Mat Phys, A-1090 Vienna, Austria

[4] Univ Vienna, Ctr Computat Mat Sci, A-1090 Vienna, Austria

来源：

JOURNAL OF CHEMICAL PHYSICS | 2002年 / 117卷 / 04期

关键词：

D O I：

10.1063/1.1485730

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this paper, using the density functional theory, we present a consistent study of the thermodynamics of the Si-SiO2 system. This includes the formation of oxygen interstitials in silicon and of oxygen vacancies in silicon dioxide (cristobalite). Relations between calculated and measured quantities are analyzed. The composition dependence of the Si-Si and Si-O bond energies are discussed, which has implications on the modeling of the Si-SiO2 interface. (C) 2002 American Institute of Physics.

引用

收藏

页码：1843 / 1850

页数：8

相关论文

共 48 条

[1] LOCAL DENSITY APPROXIMATION TOTAL ENERGY CALCULATIONS FOR SILICA AND TITANIA STRUCTURE AND DEFECTS [J].

ALLAN, DC ;

TETER, MP .

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 1990, 73 (11) :3247-3250

[2] Oxygen vacancies in silica and germania glasses [J].

Araujo, R .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 1996, 197 (2-3) :164-169

[3] SOLUBILITY OF CARBON IN PULLED SILICON CRYSTALS [J].

BEAN, AR ;

NEWMAN, RC .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1971, 32 (06) :1211-&

[4] IMPROVED TETRAHEDRON METHOD FOR BRILLOUIN-ZONE INTEGRATIONS [J].

BLOCHL, PE ;

JEPSEN, O ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1994, 49 (23) :16223-16233

[5] First-principles calculations of defects in oxygen-deficient silica exposed to hydrogen [J].

Blöchl, PE .

PHYSICAL REVIEW B, 2000, 62 (10) :6158-6179

[6] Validity of the bond-energy picture for the energetics at Si-SiO2 interfaces [J].

Bongiorno, A ;

Pasquarello, A .

PHYSICAL REVIEW B, 2000, 62 (24) :16326-16329

[7] HIGH-TEMPERATURE THERMODYNAMICS OF SOLUTIONS OF OXYGEN IN VANADIUM, NIOBIUM AND TANTALUM [J].

BOUREAU, G ;

GERDANIAN, P .

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 1981, 42 (09) :749-753

[8] Thermodynamic analysis of hole trapping in SiO2 films on silicon [J].

Boureau, G ;

Carniato, S ;

Capron, N ;

Garapon, J ;

Poumellec, B .

JOURNAL OF APPLIED PHYSICS, 2001, 89 (01) :165-168

[9] Local density approximation and generalized gradient approximation calculations for oxygen and silicon vacancies in silica [J].

Capron, N ;

Carniato, S ;

Lagraa, A ;

Boureau, G ;

Pasturel, A .

JOURNAL OF CHEMICAL PHYSICS, 2000, 112 (21) :9543-9548

[10] Proof of the thermodynamical stability of the E′ center in SiO2 [J].

Carbonaro, CM ;

Fiorentini, V ;

Bernardini, F .

PHYSICAL REVIEW LETTERS, 2001, 86 (14) :3064-3067

← 1 2 3 4 5 →