| 非晶SiO2/Si界面缺陷及其钝化/去钝化反应机制 |
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| 引用本文： | 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. |
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| 作者姓名： | 洪卓呈 左旭 |
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| 作者单位： | 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 |
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| 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Pb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Pb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。
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| 关 键 词： | 第一性原理 a-SiO2/Si(111)界面 钝化/去钝化 NEB方法 |
| 收稿时间： | 2020-03-20 |
Amorphous SiO2/Si Interface Defects and Mechanism of Passivation/Depassivation Reaction |
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| 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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| Authors: | Hong Zhuocheng Zuo Xu |
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| Institution: | 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 |
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| 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 (Pb-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 Pb 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. |
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| Keywords: | first-principles a-SiO2/Si(111) interface passivation/depassivation NEB method |
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