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-NudgedElasticBand)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。
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.
作者
洪卓呈
左旭
Hong Zhuocheng;Zuo Xu(College of Electronic Information and Optical Engineering,Nankai University,Tianjin 300350.China;Key Laboratory of Photoclectronic Thin Film Devices and Technology of Tianjin,fianjin 300350,China;Engineering Rescarch Center of thin film optoelectronics technology,Ministry of Education,Tianjin 300350,China)
出处
《系统仿真学报》
CAS
CSCD
北大核心
2020年第12期2362-2375,共14页
Journal of System Simulation
基金
Science Challenge Project(TZ2016003-1-105)
CAEP Microsystem and THz Science and Technology Foundation(CAEPMT201501)
National Basic Research Program of China(2011CB606405)。
