Atomistic simulation of Si/SiO2 interfaces

被引：11
|
作者：
Van Ginhoven, R. M. [1 ]
Hjalmarson, H. P. [1 ]
机构：
[1] Sandia Natl Labs, Albuquerque, NM 87185 USA
来源：
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 2007年 / 255卷 / 01期
关键词：
silicon dioxide; DFT; silicon; interface; amorphous silica;
D O I：
10.1016/j.nimb.2006.11.022
中图分类号：
TH7 [仪器、仪表];
学科分类号：
0804 ; 080401 ; 081102 ;
摘要：
Atomistic models of the S(100)/SiO2 interface were generated using a classical reactive force field, and subsequently optimized using density functional theory. The interfaces consist of amorphous oxide bound to crystalline silicon substrate. Each system has a sub-oxide layer of partially oxidized silicon atoms at the interface, and a distribution of oxygen-deficient centers in the oxide. Both periodic and slab configurations are considered. (c) 2006 Published by Elsevier B.V.
引用
收藏
页码：183 / 187
页数：5
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