非晶SiO2/Si界面缺陷及其钝化/去钝化反应机制

doi:10.16182/j.issn1004731x.joss.20-FZ0474E

系统仿真学报 ›› 2020, Vol. 32 ›› Issue (12): 2362-2375.doi: 10.16182/j.issn1004731x.joss.20-FZ0474E

非晶SiO₂/Si界面缺陷及其钝化/去钝化反应机制

洪卓呈¹, 左旭^1,2,3

1.南开大学电子信息与光学工程学院,天津 300350;
2.天津市光电子薄膜器件与技术重点实验室,天津 300350;
3.薄膜光电子技术教育部工程研究中心,天津 300350

收稿日期:2020-03-20 修回日期:2020-03-20 出版日期:2020-12-18 发布日期:2020-12-16

Amorphous SiO₂/Si Interface Defects and Mechanism of Passivation/Depassivation Reaction

Hong Zhuocheng¹, Zuo Xu^1,2,3

1. College of Electronic Information and Optical Engineering,Nankai University,Tianjin 300350,China;
2. Key Laboratory of Photoelectronic Thin Film Devices and Technology of Tianjin,Tianjin 300350,China;
3. Engineering Research Center of thin film optoelectronics technology,Ministry of Education,Tianjin 300350,China

Received:2020-03-20 Revised:2020-03-20 Online:2020-12-18 Published:2020-12-16
About author:Hong Zhuocheng (1996-),female,Guangxi,graduate student,research direction is SiO2/Si interface defects and their passivation and depassivation mechanisms.
Supported by:
Science Challenge Project(TZ2016 003-1-105),CAEP Microsystem and THz Science and Technology Foundation(CAEPMT201501),National Basic Research Program of China(2011CB606405)

摘要/Abstract

摘要： 研究非晶二氧化硅/硅(a-SiO₂/Si)界面处的硅悬挂键缺陷(即P_b类缺陷)的钝化与去钝化过程对提高器件性能具有重要意义。基于分子动力学与第一性原理计算方法,以a-SiO₂和晶体Si为基础,构建了a-SiO₂/Si(111)界面模型。采用CI-NEB(ClimbingImage-Nudged Elastic Band)方法分别对a-SiO₂/Si(111)界面的P_b缺陷分别于氢气和氢原子的钝化、去钝化反应进行了研究。明确了基于非晶二氧化硅/硅界面缺陷模型的钝化、去钝化反应的反应曲线、反应势垒以及反应的过渡态结构。

关键词: 第一性原理, a-SiO₂/Si(111)界面, 钝化/去钝化, NEB方法

Abstract: The amorphous silicon dioxide/silicon (a-SiO₂/Si) interface is an important part of semiconductor devices.The passivation and depassivation process of silicon dangling bond defects (P_b-type defects) at the SiO₂/Si interface has a significant impact on semiconductor devices.Based on molecular dynamics and first-principles calculation methods,a-SiO₂/Si(111) interface model is constructed based on a-SiO₂ and crystalline Si.The CI-NEB (Climbing Image-Nudged Elastic Band) method is used to study the passivation and depassivation reactions of H₂ and H atoms of P_b defects at the a-SiO₂/Si(111) interface. The curves,barriers,and transition state structures of the passivation and depassivation reactions based on the a-SiO₂/Si model are discussed.

Key words: first-principles, a-SiO₂/Si(111) interface, passivation/depassivation, NEB method

中图分类号:

TP391.9

洪卓呈,左旭 . 非晶SiO₂/Si界面缺陷及其钝化/去钝化反应机制[J]. 系统仿真学报, 2020, 32(12): 2362-2375.

Hong Zhuocheng,Zuo Xu . Amorphous SiO₂/Si Interface Defects and Mechanism of Passivation/Depassivation Reaction[J]. Journal of System Simulation, 2020, 32(12): 2362-2375.

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非晶SiO₂/Si界面缺陷及其钝化/去钝化反应机制

Amorphous SiO₂/Si Interface Defects and Mechanism of Passivation/Depassivation Reaction

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