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.

参考文献 34

[1]	Schwank J R,Shaneyfelt M R,Fleetwood DM,et al.Radiation Effects in MOS Oxides[J].IEEE Transactions on Nuclear Science (S0018-9499),2008,55(4):1833-1853.
[2]	Godet J,Pasquarello A.Proton Diffusion Mechanism in Amorphous SiO2[J].Physical Review Letters (S0031-9007),2006,97(15) 155901.
[3]	Li P,Song Y,Zuo X.Computational Study on Interfaces and Interface Defects of Amorphous Silica and Silicon[J].Physica Status Solidi-Rapid Research Letters (S1862-6254),2019,13(3):22.
[4]	Edwards A H.Theory of the Pb Center at the Si/SiO2 Interface[J].Physical Review B (S2469-9950),1987,36(18):9638-648.
[5]	Stirling A,Pasquarello A,Charlier J C,et al.Dangling Bond Defects at Si-SiO2 Interfaces:Atomic Structure of the Pb1 Center[J].Physical Review Letters (S0031-9007),2000,85(13):2773-2776.
[6]	Stesmans A.Structural Relaxation of Pb Defects at the (111)Si/SiO2 Interface as a Function of Oxidation Temperature:The Pb-generation-stress Relationship[J].Physical Review B (S2469-9950),1993,48(4):2418-2435.
[7]	Stesmans A,Nouwen B,Afanas‘ev V V.Pb1 Interface Defect in Thermal (100)Si/SiO2:29Si Hyperfine Interaction[J].Physical Review B (S2469-9950),1998,581(23):15801-15809.
[8]	Kato K,Yamasaki T,Uda T.Origin of Pb1 Center at SiO2/Si(100) Interface:First-Principles Calculations[J].Physical Review B (S2469-9950),2006,73:073302.
[9]	Helms C R,Poindexterf E H.The Silicon-Silicon- Dioxide System:Its Microstructure and Imperfections[J].Reports on Progress in Physics (S0034-4885),1994,57(8):791.
[10]	Matsuoka T.Identification of A Paramagnetic Recombination Center in Silicon/Silicon-Dioxide Interface[J].Applied Physics Letters (S0003-6951),2012,100(15):191.
[11]	Takahiro,Yamasaki,Koichi,et al.Oxidation of the Si(001) Surface:Lateral Growth and Formation of Pb0 Centers[J].Physical Review Letters (S0031-9007),2003,91:146102.
[12]	Bahramy M S,Sluiter M H F,Kawazoe Y.First-Principles Calculations of Hyperfine Parameters with the All-Electron Mixed-Basis Method[J].Physical Review B (S2469-9950),2006,73(4):5111.
[13]	Cook M,White C T.Hyperfine Interactions of the Pb Center at the SiO2/Si(111) Interface[J].Physical Review Letters (S0031-9007),1987,59(15):1741-1744.
[14]	Brower K L.Kinetics of H2 Passivation of Pb Centers at the (111)Si-SiO2 Interface[J].Physical Review B (S2469-9950),1988,38(14):9657-9666.
[15]	Fleetwood,D.M,Pantelides,S.T,Rashkeev,S.N,et al.Defect Generation by Hydrogen at the Si-SiO2 Interface[J].Physical Review Letters (S0031-9007),2001,87(16):165506.
[16]	Brower K L,Myers S M.Chemical Kinetics of Hydrogen and (111)Si‐SiO2 Interface Defects[J].Applied Physics Letters (S0003-6951),1990,57(2):162-164.
[17]	van Duin A C T,Dasgupta S,Lorant F,et al.ReaxFF:A Reactive Force Field for Hydrocarbons[J].Journal of Physical Chemistry A (S1089-5639),2001,105(41):9396-9409.
[18]	Plimpton S,1995.Fast Parallel Algorithms for Short-Range Molecular Dynamics[J].Journal of Computational Physics (S0021-9991),1993,117(1):1-19.
[19]	Van Duin A C T,Strachan A,Stewman S,et al.ReaxFFSiO Reactive Force Field for Silicon and Silicon Oxide Systems[J].Journal of Physical Chemistry A (S1089-5639),2003,107(19):3803-3811.
[20]	Fogarty J C,Aktulga H M,Grama A Y,et al.A Reactive Molecular Dynamics Simulation of the Silica-Water Interface[J].Journal of Chemical Physics (S0021-9606),2010,132(17):174704.
[21]	Pickard C J,Mauri F.All-Electron Magnetic Response with Pseudopotentials:NMR Chemical Shifts[J].Physical Review B (S2469-9950),2001,63(24):303-306.
[22]	Kresse G,Furthmüller J.Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using A Plane-Wave Basis Set[J].Physical Review B (S2469-9950),1996,54:11169-11186.
[23]	Henkelman G,Uberuaga B P,Jónsson H.A Climbing Emage Nudged Elastic Band Method for Finding Saddle Points and Minimum Energy Paths[J].Journal of Chemical Physics (S0021-9606),2000,113(22):9901-9904.
[24]	Perdew J P,Burke K,Ernzerhof M.Generalized Gradient Approximation Made Simple[J].Physical Review Letters (S0031-9007),1996,77(18):3865-3868.
[25]	Kresse G,Joubert D.From Ultrasoft Pseudopotentials to the Projector Augmented-Wave Method[J].Physical Review B (S2469-9950),1999,59(3):1758-1775.
[26]	Blöchl P E.Projector Augmented-Wave Method[J].Physical Review B (S2469-9950),1994,50:17953-17979.
[27]	Mauri F,Pfrommer B G,Louie S G.Ab Initio Theory of NMR Chemical Shifts in Solids and Liquids[J].Physical Review Letters (S0031-9007),1996,77(26):5300-5303.
[28]	Lucovsky G,Phillips J C.Bond Strain and Defects at Si-SiO2 and Internal Dielectric Interfaces in High-k Gate Stacks[J].Journal of Physics-Condensed Matter (S0953-8984),2004,16(44):S5139-S5151.
[29]	Diebold A C,Venables D,Chabal Y,et al.Characterization and Production Metrology of Thin Transistor Gate Oxide Films[J].Materials Science In Semiconductor Processing (S1369-8001),1999,2(2):103-147.
[30]	Bongiorno A,Pasquarello A.Atomistic Model Structure of the Si(100)-SiO2 Interface From A Synthesis of Experimental Data[J].Applied Surface Science (S0169-4332),2004,234(1-4):190-196.
[31]	Bongiorno A,Pasquarello A.Validity of the Bond-Energy Picture for the Energetics at Si-SiO2 Interfaces[J].Physical Review B (S2469-9950),2000,621(24):16326-16329.
[32]	Miyazaki S,Nishimura H.Structure and Electronic States of Ultrathin SiO2 Thermally Grown on Si(100) andSi(111) Surfaces[J].Applied Surface Science (S0169-4332),1997,113/114:585-589.
[33]	Feldman L C.Atomic Structure at the (111)Si‐SiO2 Interface[J].Journal of Applied Physics (S0021-8979),1982,53(7):4884-4887.
[34]	Lenahan P M,Conley J F.What Can Electron Paramagnetic Resonance Tell Us About the Si/SiO2 System?[J].Cheminform (S1071-1023),1998,29(50):2134-2153.

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

PDF (PC)

可视化

摘要/Abstract

引用本文

使用本文

参考文献 34

相关文章 15

编辑推荐

Metrics

本文评价

[1]	李智杰, 石昊琦, 李昌华, 张颉. 基于改进遗传算法的影像中心布局优化方法[J]. 系统仿真学报, 2022, 34(6): 1173-1184.
[2]	陈斌, 刘悦, 杨亚磊. 基于STN的机场航班过站保障时间协同规划建模[J]. 系统仿真学报, 2022, 34(6): 1196-1207.
[3]	杨凯, 陈纯毅, 胡小娟, 于海洋. 蒙卡渲染画面多特征非局部均值滤波降噪算法[J]. 系统仿真学报, 2022, 34(6): 1259-1266.
[4]	陈麒, 崔昊杨. 基于改进鸽群层级的无人机集群视觉巡检模型[J]. 系统仿真学报, 2022, 34(6): 1275-1285.
[5]	王沐晴, 张磊, 范秀敏, 骆晓萌, 朱文敏. VR外设驱动的虚拟人姿态优化仿真方法[J]. 系统仿真学报, 2022, 34(6): 1296-1303.
[6]	陆承, 靳学胜. 基于Steam VR的交互仿真水枪灭火训练系统设计[J]. 系统仿真学报, 2022, 34(6): 1312-1319.
[7]	高宏鼐, 付丽疆, 夏倩, 郭亚. 可观测度在光合作用模型性能评估中的应用[J]. 系统仿真学报, 2022, 34(6): 1330-1342.
[8]	倪凌佳, 黄晓霞, 李红旮, 张子博. 基于协作式深度强化学习的火灾应急疏散仿真研究[J]. 系统仿真学报, 2022, 34(6): 1353-1366.
[9]	蒙盾, 胡卓, 张华军. 基于改进A^*算法的多层邮轮疏散系统仿真[J]. 系统仿真学报, 2022, 34(6): 1375-1382.
[10]	郭宇飞, 赵康, 海永清. 面向有限元分析的三角网格布尔运算方法[J]. 系统仿真学报, 2022, 34(5): 1003-1014.
[11]	吴桐, 王清辉, 徐志佳. 三周期极小曲面多孔材料渗透率尺度特性研究[J]. 系统仿真学报, 2022, 34(5): 1015-1024.
[12]	蒋阳升, 王思琛, 高宽, 刘梦, 姚志洪. 混入智能网联车队的混合交通流元胞自动机模型[J]. 系统仿真学报, 2022, 34(5): 1025-1032.
[13]	梁江涛, 王慧琴. 基于改进蚁群算法的建筑火灾疏散路径规划研究[J]. 系统仿真学报, 2022, 34(5): 1044-1053.
[14]	张其文, 张斌. 基于教学优化算法求解置换流水车间调度问题[J]. 系统仿真学报, 2022, 34(5): 1054-1063.
[15]	邢根上, 鲁芳, 李书山, 罗定提. 基于产品体验性的供应链交货模型与仿真研究[J]. 系统仿真学报, 2022, 34(5): 1064-1075.