氢在α-石英中扩散的从头算分子动力学

周保花; 左旭

doi:doi:10.11805/tkyda2019049.1

太赫兹科学与电子信息学报, 2020, 18 (2): 325, 网络出版: 2020-05-28

氢在α-石英中扩散的从头算分子动力学

Ab Initio Molecular Dynamics calculations on hydrogen diffusion in α-quartz

论文大纲

周保花 ^*左旭

作者单位

南开大学电子信息与光学工程学院，天津 300350

α-石英氢原子从头算分子动力学扩散系数活化能 α-quartz hydrogen atom Ab Initio Molecular Dynamics diffusivity activation energy

摘要

采用从头算分子动力学研究在不同温度(300?K,700?K,1?000?K,1?200?K)下氢原子在α-石英中的扩散机制，根据爱因斯坦方程计算氢原子的扩散前项因子D0(7.72×10-4?cm2/s)和活化能(0.078?eV)。研究结果表明，氢原子在α-石英中的扩散路径有2种。低温下氢原子主要在由硅和氧原子组成的腔中做随机运动，直到跨过一个环到另外一个腔。同时研究温度在1?500?K时氢原子的扩散，氢在周围的3 个氧原子之间发生跳跃，导致扩散过程中出现了3种缺陷结构，缺陷结构之间可以相互转化。本文研究在微电子器件可靠性分析等方面有应用价值。

Abstract

The diffusion mechanism of hydrogen atom in α-quartz was investigated by using Ab Initio Molecular Dynamics(AIMD) under different temperatures (300?K,700?K,1?000?K,1?200?K) and the activation energy(0.078?eV) and pre-factor D0(7.72×10-4cm2/s) were calculated by Einstein relation. The study demonstrates that there are two paths of diffusion of hydrogen atom in α-quartz. Under low temperatures, the hydrogen atom mainly moves in a network of cavities connected by silicon and oxygen atoms until it jumps from a ring to another cavity. In addition,the diffusion of hydrogen atom at 1?500 K has also been studied. The hydrogen jumps among the three oxygen atoms, resulting in three types of defect structures during the diffusion, which can be converted to each other. To clarify the diffusion mechanism of hydrogen atoms in quartz has important applications in reliability analysis of microelectronic devices.

参考文献

[1] the presence of holes in the SiO2[J]. Applied Physics Letters, 1997,71(21):3126-3128.

CONLEY J F,LENAHAN P M. A physically based predictive model of Si/SiO2 interface trap generation resulting from

CONLEY J F,LENAHAN P M. A physically based predictive model of Si/SiO2 interface trap generation resulting from the presence of holes in the SiO2[J]. Applied Physics Letters, 1997,71(21):3126-3128.

[2] HU Chenming,TAM Simon C,HSU Fu-Chieh,et al. Hot-electron-induced MOSFET degradation-model,monitor,and improvement[J]. IEEE Journal of Solid-State Circuits, 1985,20(1):295-305.

HU Chenming,TAM Simon C,HSU Fu-Chieh,et al. Hot-electron-induced MOSFET degradation-model,monitor,and improvement[J]. IEEE Journal of Solid-State Circuits, 1985,20(1):295-305.

IEEE Journal of Solid-State Circuits, 1985,20(1):295-305.

HU Chenming,TAM Simon C,HSU Fu-Chieh,et al. Hot-electron-induced MOSFET degradation-model,monitor,and improvement[J].

[3] Engineering, 1995,28(1-4):15-18.

STAHLBUSH R,CARTIER E,BUCHANAN D. Anomalous positive charge formation by atomic hydrogen exposure[J]. Microelectronic Engineering, 1995,28(1-4):15-18.

STAHLBUSH R,CARTIER E,BUCHANAN D. Anomalous positive charge formation by atomic hydrogen exposure[J]. Microelectronic

[4] Science & Business Media, 2012.

PACCHIONI G,SKUJA L,GRISCOM D L. Defects in SiO2 and related dielectrics:science and technology[M]. Berlin:Springer Science & Business Media, 2012.

PACCHIONI G,SKUJA L,GRISCOM D L. Defects in SiO2 and related dielectrics:science and technology[M]. Berlin:Springer

PACCHIONI G,SKUJA L,GRISCOM D L. Defects in SiO2 and related dielectrics:science and technology[M]. Berlin:Springer Science & Business Media, 2012.

[5] YUE Y,WANG J,ZHANG Y,et al. Interactions of atomic hydrogen with amorphous SiO2[J]. Physica B:Condensed Matter, 2018(533):5-11.

YUE Y,WANG J,ZHANG Y,et al. Interactions of atomic hydrogen with amorphous SiO2[J]. Physica B:Condensed Matter, 2018(533):5-11.

[6] YUE Y,SONG Y,ZUO X. First-principles investigations of proton generation in α-quartz[J]. Chinese Physics B, 2018,27(3): 037102.

YUE Y,SONG Y,ZUO X. First-principles investigations of proton generation in α-quartz[J]. Chinese Physics B, 2018,27(3): 037102.

[7] YUE Y,LI P,SONG Y,et al. Dissociation characteristics of proton release in α-SiO2 by first-principles theory[J]. Journal of Non-Crystalline Solids, 2018(486):1-8.

YUE Y,LI P,SONG Y,et al. Dissociation characteristics of proton release in α-SiO2 by first-principles theory[J]. Journal of Non-Crystalline Solids, 2018(486):1-8.

Non-Crystalline Solids, 2018(486):1-8.

YUE Y,LI P,SONG Y,et al. Dissociation characteristics of proton release in α-SiO2 by first-principles theory[J]. Journal of

[8] YUE Y,SONG Y,ZUO X. First principles study of oxygen vacancy defects in amorphous SiO2[J]. AIP Advances, 2017,7(1):015309.

YUE Y,SONG Y,ZUO X. First principles study of oxygen vacancy defects in amorphous SiO2[J]. AIP Advances, 2017,7(1):015309.

[9] BONGIORNO A,COLOMBO L. Migration of atomic and molecular hydrogen in SiO2:a molecular dynamics study[J]. Berichte

der Bunsengesellschaft für physikalische Chemie, 1997,101(9):1229-1231.

BONGIORNO A,COLOMBO L. Migration of atomic and molecular hydrogen in SiO2:a molecular dynamics study[J]. Berichte der Bunsengesellschaft für physikalische Chemie, 1997,101(9):1229-1231.

[10] TUTTLE B. Energetics and diffusion of hydrogen in SiO2[J]. Physical Review B, 2000,61(7):4417.

TUTTLE B. Energetics and diffusion of hydrogen in SiO2[J]. Physical Review B, 2000,61(7):4417.

[11] KRESSE G,JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Physical Review B, 1999,59(3):1758-1775.

KRESSE G,JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Physical Review B, 1999,59(3):1758-1775.

1999,59(3):1758-1775.

KRESSE G,JOUBERT D. From ultrasoft pseudopotentials to the projector augmented-wave method[J]. Physical Review B,

[12] 1996,77(18):3865.

PERDEW J P,BURKE K,ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters,

PERDEW J P,BURKE K,ERNZERHOF M. Generalized gradient approximation made simple[J]. Physical Review Letters, 1996,77(18):3865.

[13] KRESSE G,FURTHM?LLER J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane- wave basis set[J]. Computational Materials Science, 1996,6(1):15-50.

KRESSE G,FURTHM?LLER J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane- wave basis set[J]. Computational Materials Science, 1996,6(1):15-50.

wave basis set[J]. Computational Materials Science, 1996,6(1):15-50.

KRESSE G,FURTHM?LLER J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-

[14] MONKHORST H J,PACK J D. Special points for Brillouin-zone integrations[J]. Physical Review B, 1976,13(12):5188-5192.

MONKHORST H J,PACK J D. Special points for Brillouin-zone integrations[J]. Physical Review B, 1976,13(12):5188-5192.

[15] PRESS W H,TEUKOLSKY S A,VETTERLING W T,et al. Numerical recipes in fortran 77:the art of scientific computing[M]. New York:Cambridge University Press, 1992.

New York:Cambridge University Press, 1992.

PRESS W H,TEUKOLSKY S A,VETTERLING W T,et al. Numerical recipes in fortran 77:the art of scientific computing[M].

PRESS W H,TEUKOLSKY S A,VETTERLING W T,et al. Numerical recipes in fortran 77:the art of scientific computing[M]. New York:Cambridge University Press, 1992.

[16] SHEIKHOLESLAM S A,LUO W,GRECU C,et al. Hydrogen diffusion in amorphous ZrO2[J]. Journal of Non-Crystalline Solids,

2016(440):7-11.

SHEIKHOLESLAM S A,LUO W,GRECU C,et al. Hydrogen diffusion in amorphous ZrO2[J]. Journal of Non-Crystalline Solids, 2016(440):7-11.

[17] BAUER T,LUNKENHEIMER P,LOIDL A. Cooperativity and the freezing of molecular motion at the glass transition[J]. Physical Review Letters, 2013,111(22):225702.

BAUER T,LUNKENHEIMER P,LOIDL A. Cooperativity and the freezing of molecular motion at the glass transition[J]. Physical Review Letters, 2013,111(22):225702.

BAUER T,LUNKENHEIMER P,LOIDL A. Cooperativity and the freezing of molecular motion at the glass transition[J].

Physical Review Letters, 2013,111(22):225702.

[18] SHKROB I,TRIFUNAC A. Time-resolved EPR of spin-polarized mobile H atoms in amorphous silica:the involvement of

small polarons[J]. Physical Review B, 1996,54(21):15073.

SHKROB I,TRIFUNAC A. Time-resolved EPR of spin-polarized mobile H atoms in amorphous silica:the involvement of small polarons[J]. Physical Review B, 1996,54(21):15073.

[19] CARTIER E,BUCHANAN,Stathis D,et al. Atomic hydrogen-induced degradation of thin SiO2 gate oxides[J]. Journal of Non- crystalline Solids, 1995(187):244-247.

CARTIER E,BUCHANAN,Stathis D,et al. Atomic hydrogen-induced degradation of thin SiO2 gate oxides[J]. Journal of Non- crystalline Solids, 1995(187):244-247.

crystalline Solids, 1995(187):244-247.

CARTIER E,BUCHANAN,Stathis D,et al. Atomic hydrogen-induced degradation of thin SiO2 gate oxides[J]. Journal of Non-

[20] Review B, 1993,47(21):14187.

VERDI L,MIOTELLO A. Hydrogen dimerization process:a probe for investigation of the α-SiO2 structure[J]. Physical

VERDI L,MIOTELLO A. Hydrogen dimerization process:a probe for investigation of the α-SiO2 structure[J]. Physical Review B, 1993,47(21):14187.

[21] GRISCOM D L. Diffusion of radiolytic molecular hydrogen as a mechanism for the post-irradiation buildup of interface states in SiO2-on-Si structures[J]. Journal of Applied Physics 1985,58(7):2524-2533.

GRISCOM D L. Diffusion of radiolytic molecular hydrogen as a mechanism for the post-irradiation buildup of interface states in SiO2-on-Si structures[J]. Journal of Applied Physics 1985,58(7):2524-2533.

GRISCOM D L. Diffusion of radiolytic molecular hydrogen as a mechanism for the post-irradiation buildup of interface

states in SiO2-on-Si structures[J]. Journal of Applied Physics 1985,58(7):2524-2533.

[22] El-SAYED A M,WIMMER Y,GOES W,et al. Theoretical models of hydrogen-induced defects in amorphous silicon dioxide[J].

Physical Review B, 2015,92(1):014107.

El-SAYED A M,WIMMER Y,GOES W,et al. Theoretical models of hydrogen-induced defects in amorphous silicon dioxide[J]. Physical Review B, 2015,92(1):014107.

[23] El-Sayed A M,WATKINS M B,GRASSER T,et al. Hydrogen-induced rupture of strained Si horizontal line O bonds in amorphous silicon dioxide[J]. Physical Review Letters, 2015,114(11):115503.

El-Sayed A M,WATKINS M B,GRASSER T,et al. Hydrogen-induced rupture of strained Si horizontal line O bonds in amorphous silicon dioxide[J]. Physical Review Letters, 2015,114(11):115503.

El-Sayed A M,WATKINS M B,GRASSER T,et al. Hydrogen-induced rupture of strained Si horizontal line O bonds in amorphous

silicon dioxide[J]. Physical Review Letters, 2015,114(11):115503.

[24] WANG W,LU P,HAN L,et al. Structural and electronic properties of peroxy linkage defect and its interconversion in fused

silica[J]. Journal of Non-Crystalline Solids, 2016(434):96-101.

WANG W,LU P,HAN L,et al. Structural and electronic properties of peroxy linkage defect and its interconversion in fused silica[J]. Journal of Non-Crystalline Solids, 2016(434):96-101.

[25] SHEIKHOLESLAM S A,MANZANO H,GRECU C,et al. Reduced hydrogen diffusion in strained amorphous SiO2:understanding aging in MOSFET devices[J]. Journal of Materials Chemistry C, 2016,4(34):8104-8110.

SHEIKHOLESLAM S A,MANZANO H,GRECU C,et al. Reduced hydrogen diffusion in strained amorphous SiO2:understanding aging in MOSFET devices[J]. Journal of Materials Chemistry C, 2016,4(34):8104-8110.

周保花, 左旭. 氢在α-石英中扩散的从头算分子动力学[J]. 太赫兹科学与电子信息学报, 2020, 18(2): 325. ZHOU Baohua, ZUO Xu. Ab Initio Molecular Dynamics calculations on hydrogen diffusion in α-quartz[J]. Journal of terahertz science and electronic information technology, 2020, 18(2): 325.

氢在α-石英中扩散的从头算分子动力学

关于本站 Cookie 的使用提示

全站搜索

氢在α-石英中扩散的从头算分子动力学

相关论文

相关资讯

关于本站 Cookie 的使用提示

全站搜索