Theoretical simulation of dielectric breakdown by molecular dynamics and tight-binding quantum chemistry methods

Zhigang Zhu, Arunabhiram Chutia, Hideyuki Tsuboi, Michihisa Koyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio, Parasuraman Selvam, Akira Miyamoto

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

A novel methodology is addressed and employed to simulate dielectric breakdown process of the amorphous SiO2 (a-SiO2) under high electric fields, as well as the role of hydrogen and oxygen vacancy in the breakdown process. This methodology is based on classical molecular dynamics in conjunction with our original tight-binding quantum chemical molecular dynamics method. It is shown from the electronic structure that gap of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for a-SiO2 under no electric field at 300 K is calculated to be 7.5 eV and the orbital contributions to the valence band and conduction band are in line with experimental data. We have evaluated the electric field dependence of breakdown for a-SiO2 at 300 K and found that the insulator property shifts to conductor when electric field reached to a very high value of 5 × 1010 V/m. The result of this process can be ascribed to the decreasing of band gap induced by the destruction of geometry of a-SiO 2 under very high electric field. Our results reveal that the conductivity of a-SiO2 increases with the increase of hydrogen or oxygen vacancy concentration in the oxide structure under the electric field. This supports the fact that defects play an important role in triggering breakdown process. Finally, a complex model has been build and used to simulate the influence of interface structure of Si and SiO2 under high electric field.

Original languageEnglish
Pages (from-to)1853-1858
Number of pages6
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume46
Issue number4 B
DOIs
Publication statusPublished - Apr 24 2007

Fingerprint

Quantum chemistry
quantum chemistry
Electric breakdown
Molecular dynamics
breakdown
Electric fields
molecular dynamics
electric fields
simulation
Molecular orbitals
Oxygen vacancies
molecular orbitals
methodology
Hydrogen
oxygen
hydrogen
Valence bands
Conduction bands
destruction
Electronic structure

All Science Journal Classification (ASJC) codes

  • Engineering(all)
  • Physics and Astronomy(all)

Cite this

Theoretical simulation of dielectric breakdown by molecular dynamics and tight-binding quantum chemistry methods. / Zhu, Zhigang; Chutia, Arunabhiram; Tsuboi, Hideyuki; Koyama, Michihisa; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A.; Selvam, Parasuraman; Miyamoto, Akira.

In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers, Vol. 46, No. 4 B, 24.04.2007, p. 1853-1858.

Research output: Contribution to journalArticle

Zhu, Zhigang ; Chutia, Arunabhiram ; Tsuboi, Hideyuki ; Koyama, Michihisa ; Endou, Akira ; Takaba, Hiromitsu ; Kubo, Momoji ; Del Carpio, Carlos A. ; Selvam, Parasuraman ; Miyamoto, Akira. / Theoretical simulation of dielectric breakdown by molecular dynamics and tight-binding quantum chemistry methods. In: Japanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers. 2007 ; Vol. 46, No. 4 B. pp. 1853-1858.
@article{625353552f8d41709b1a7875b4083ea0,
title = "Theoretical simulation of dielectric breakdown by molecular dynamics and tight-binding quantum chemistry methods",
abstract = "A novel methodology is addressed and employed to simulate dielectric breakdown process of the amorphous SiO2 (a-SiO2) under high electric fields, as well as the role of hydrogen and oxygen vacancy in the breakdown process. This methodology is based on classical molecular dynamics in conjunction with our original tight-binding quantum chemical molecular dynamics method. It is shown from the electronic structure that gap of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for a-SiO2 under no electric field at 300 K is calculated to be 7.5 eV and the orbital contributions to the valence band and conduction band are in line with experimental data. We have evaluated the electric field dependence of breakdown for a-SiO2 at 300 K and found that the insulator property shifts to conductor when electric field reached to a very high value of 5 × 1010 V/m. The result of this process can be ascribed to the decreasing of band gap induced by the destruction of geometry of a-SiO 2 under very high electric field. Our results reveal that the conductivity of a-SiO2 increases with the increase of hydrogen or oxygen vacancy concentration in the oxide structure under the electric field. This supports the fact that defects play an important role in triggering breakdown process. Finally, a complex model has been build and used to simulate the influence of interface structure of Si and SiO2 under high electric field.",
author = "Zhigang Zhu and Arunabhiram Chutia and Hideyuki Tsuboi and Michihisa Koyama and Akira Endou and Hiromitsu Takaba and Momoji Kubo and {Del Carpio}, {Carlos A.} and Parasuraman Selvam and Akira Miyamoto",
year = "2007",
month = "4",
day = "24",
doi = "10.1143/JJAP.46.1853",
language = "English",
volume = "46",
pages = "1853--1858",
journal = "Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes",
issn = "0021-4922",
publisher = "Institute of Physics",
number = "4 B",

}

TY - JOUR

T1 - Theoretical simulation of dielectric breakdown by molecular dynamics and tight-binding quantum chemistry methods

AU - Zhu, Zhigang

AU - Chutia, Arunabhiram

AU - Tsuboi, Hideyuki

AU - Koyama, Michihisa

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Kubo, Momoji

AU - Del Carpio, Carlos A.

AU - Selvam, Parasuraman

AU - Miyamoto, Akira

PY - 2007/4/24

Y1 - 2007/4/24

N2 - A novel methodology is addressed and employed to simulate dielectric breakdown process of the amorphous SiO2 (a-SiO2) under high electric fields, as well as the role of hydrogen and oxygen vacancy in the breakdown process. This methodology is based on classical molecular dynamics in conjunction with our original tight-binding quantum chemical molecular dynamics method. It is shown from the electronic structure that gap of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for a-SiO2 under no electric field at 300 K is calculated to be 7.5 eV and the orbital contributions to the valence band and conduction band are in line with experimental data. We have evaluated the electric field dependence of breakdown for a-SiO2 at 300 K and found that the insulator property shifts to conductor when electric field reached to a very high value of 5 × 1010 V/m. The result of this process can be ascribed to the decreasing of band gap induced by the destruction of geometry of a-SiO 2 under very high electric field. Our results reveal that the conductivity of a-SiO2 increases with the increase of hydrogen or oxygen vacancy concentration in the oxide structure under the electric field. This supports the fact that defects play an important role in triggering breakdown process. Finally, a complex model has been build and used to simulate the influence of interface structure of Si and SiO2 under high electric field.

AB - A novel methodology is addressed and employed to simulate dielectric breakdown process of the amorphous SiO2 (a-SiO2) under high electric fields, as well as the role of hydrogen and oxygen vacancy in the breakdown process. This methodology is based on classical molecular dynamics in conjunction with our original tight-binding quantum chemical molecular dynamics method. It is shown from the electronic structure that gap of highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) for a-SiO2 under no electric field at 300 K is calculated to be 7.5 eV and the orbital contributions to the valence band and conduction band are in line with experimental data. We have evaluated the electric field dependence of breakdown for a-SiO2 at 300 K and found that the insulator property shifts to conductor when electric field reached to a very high value of 5 × 1010 V/m. The result of this process can be ascribed to the decreasing of band gap induced by the destruction of geometry of a-SiO 2 under very high electric field. Our results reveal that the conductivity of a-SiO2 increases with the increase of hydrogen or oxygen vacancy concentration in the oxide structure under the electric field. This supports the fact that defects play an important role in triggering breakdown process. Finally, a complex model has been build and used to simulate the influence of interface structure of Si and SiO2 under high electric field.

UR - http://www.scopus.com/inward/record.url?scp=34547863587&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=34547863587&partnerID=8YFLogxK

U2 - 10.1143/JJAP.46.1853

DO - 10.1143/JJAP.46.1853

M3 - Article

AN - SCOPUS:34547863587

VL - 46

SP - 1853

EP - 1858

JO - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

JF - Japanese Journal of Applied Physics, Part 1: Regular Papers & Short Notes

SN - 0021-4922

IS - 4 B

ER -