Theoretical studies on the Si(001)-SiO2 interface structure

Ming Xiu Zhou; Chun Yang; Xiao Yan Deng; Wei Fei Yu; Jin Shan Li

Theoretical studies on the Si(001)-SiO₂ interface structure

Ming Xiu Zhou
, Chun Yang
, Xiao Yan Deng
, Wei Fei Yu
, Jin Shan Li

Sichuan Normal University
China Academy of Engineering Physics

Research output: Contribution to journal › Article › peer-review

5 Scopus citations

Abstract

Novel models (2 × 1) of Si(001)-SiO₂ interface structure have been established. The method of the first-principle General Gradient Approximation (GGA) is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function (ELF).

Original language	English
Pages (from-to)	647-652
Number of pages	6
Journal	Jiegou Huaxue
Volume	25
Issue number	6
State	Published - 2006
Externally published	Yes

Keywords

DFT
Interface structure
Si/SiO

Cite this

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title = "Theoretical studies on the Si(001)-SiO2 interface structure",

abstract = "Novel models (2 × 1) of Si(001)-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation (GGA) is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function (ELF).",

keywords = "DFT, Interface structure, Si/SiO",

author = "Zhou, \{Ming Xiu\} and Chun Yang and Deng, \{Xiao Yan\} and Yu, \{Wei Fei\} and Li, \{Jin Shan\}",

year = "2006",

language = "英语",

volume = "25",

pages = "647--652",

journal = "Jiegou Huaxue",

issn = "0254-5861",

publisher = "Fujian Institute of Research of the Structure of Matter",

number = "6",

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TY - JOUR

T1 - Theoretical studies on the Si(001)-SiO2 interface structure

AU - Zhou, Ming Xiu

AU - Yang, Chun

AU - Deng, Xiao Yan

AU - Yu, Wei Fei

AU - Li, Jin Shan

PY - 2006

Y1 - 2006

N2 - Novel models (2 × 1) of Si(001)-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation (GGA) is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function (ELF).

AB - Novel models (2 × 1) of Si(001)-SiO2 interface structure have been established. The method of the first-principle General Gradient Approximation (GGA) is employed to structurally optimize the established theoretical models under the K-point space of periodic boundary condition. The structures after optimization have been analyzed, and the results show that the interfaces present in disordered state and both Si-O-Si and Si=O structures exist. Meanwhile, the bonding of surface structure is analyzed via the graphics of electron localization function (ELF).

KW - DFT

KW - Interface structure

KW - Si/SiO

UR - https://www.scopus.com/pages/publications/33745891225

M3 - 文章

AN - SCOPUS:33745891225

SN - 0254-5861

VL - 25

SP - 647

EP - 652

JO - Jiegou Huaxue

JF - Jiegou Huaxue

IS - 6

ER -

Theoretical studies on the Si(001)-SiO₂ interface structure

Abstract

Keywords

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