Energetics of oxygen species in crystalline and amorphous SiO2:: a first-principles investigation

被引：5

作者：

Bongiorno, A ^{[1
]}

Pasquarello, A ^{[1
]}

机构：

[1] Ecole Polytech Fed Lausanne, Inst Romand Rech Numer Phys Mat, PPH Ecublens, CH-1015 Lausanne, Switzerland

来源：

SOLID-STATE ELECTRONICS | 2002年 / 46卷 / 11期

关键词：

first-principles calculations; diffusion of impurities; oxygen species in SiO2; silicon oxidation;

D O I：

10.1016/S0038-1101(02)00158-2

中图分类号：

TM [电工技术]; TN [电子技术、通信技术];

学科分类号：

0808 ; 0809 ;

摘要：

First-principles total energy calculations are carried out to investigate the relative energetics of several neutral oxygen species in alpha-quartz and amorphous SiO2. We considered both atomic and molecular oxygen, as interstitial and network species. The interstitial O-2 molecule is found to be the most stable oxygen species, both in alpha-quartz and amorphous SiO2. The formation energy of the interstitial O-2 molecule shows a strong correlation with the size of the interstitial void, strongly decreasing for increasing cage sizes. (C) 2002 Elsevier Science Ltd. All rights reserved.

引用

页码：1873 / 1878

页数：6

共 35 条

[31] The roles of charged and neutral oxidising species in silicon oxidation from ab initio calculations [J].

Szymanski, MA ;

Stoneham, AM ;

Shluger, A .

MICROELECTRONICS RELIABILITY, 2000, 40 (4-5) :567-570

[32] USE OF O-18 ISOTOPIC LABELING TO STUDY THERMAL DRY OXIDATION OF SILICON AS A FUNCTION OF TEMPERATURE AND PRESSURE [J].

TRIMAILLE, I ;

RIGO, S .

APPLIED SURFACE SCIENCE, 1989, 39 (1-4) :65-80

[33] FORCE-FIELDS FOR SILICAS AND ALUMINOPHOSPHATES BASED ON ABINITIO CALCULATIONS [J].

VANBEEST, BWH ;

KRAMER, GJ ;

VANSANTEN, RA .

PHYSICAL REVIEW LETTERS, 1990, 64 (16) :1955-1958

[34] SOFT SELF-CONSISTENT PSEUDOPOTENTIALS IN A GENERALIZED EIGENVALUE FORMALISM [J].

VANDERBILT, D .

PHYSICAL REVIEW B, 1990, 41 (11) :7892-7895

[35] Cooling-rate effects in amorphous silica: A computer-simulation study [J].

Vollmayr, K ;

Kob, W ;

Binder, K .

PHYSICAL REVIEW B, 1996, 54 (22) :15808-15827

← 1 2 3 4 →