Electronic structure and electrical conductivity of MgO protecting layer in plasma-display panels

A tight-binding quantum chemical study

Akira Miyamoto, Hiromi Kikuchi, Hiroaki Onuma, Hideyuki Tsuboi, Michihisa Koyama, Nozomu Hatakeyama, Akira Endou, Hiromitsu Takaba, Momoji Kubo, Carlos A. Del Carpio

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The tight-binding quantum chemical molecular dynamics code, Colors, has been successfully applied to the electronic-structure calculations of the MgO-protecting-layer model in plasmadisplay panels (PDPs). The code succeeded in reproducing the band-gap energy of the MgO crystal structure. The energy gap between the bottom of the conduction band (CB) and the top of valence band (VB) was 7.45 eV, which is in quantitative agreement with the experimental and previous theoretical results. The electronic structure of the undoped MgO model and Si-doped MgO model was also calculated. The impurity level was 2.15 eV lower than that for the bottom of the CB. This result was in qualitative agreement with recent cathodoluminescence measurements. In addition, we have already succeeded in developing a novel electrical conductivity simulator using the spatial distribution of the probability density of wave functions obtained from the tight-binding quantum chemical molecular dynamics code, Colors. The electrical conductivity of the MgO-protecting-layer model was estimated with and without an oxygen defect and a significant change in the electrical conductivity of the MgO-protecting-layer materials was observed with the introduction of oxygen defects.

Original languageEnglish
Pages (from-to)307-313
Number of pages7
JournalJournal of the Society for Information Display
Volume15
Issue number5
DOIs
Publication statusPublished - May 1 2007

Fingerprint

Electronic structure
Color codes
Display devices
electronic structure
Plasmas
conductivity
electrical resistivity
Conduction bands
Molecular dynamics
conduction bands
Energy gap
Oxygen
molecular dynamics
color
Defects
Cathodoluminescence
defects
oxygen
Wave functions
Valence bands

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Atomic and Molecular Physics, and Optics
  • Electrical and Electronic Engineering

Cite this

Electronic structure and electrical conductivity of MgO protecting layer in plasma-display panels : A tight-binding quantum chemical study. / Miyamoto, Akira; Kikuchi, Hiromi; Onuma, Hiroaki; Tsuboi, Hideyuki; Koyama, Michihisa; Hatakeyama, Nozomu; Endou, Akira; Takaba, Hiromitsu; Kubo, Momoji; Del Carpio, Carlos A.

In: Journal of the Society for Information Display, Vol. 15, No. 5, 01.05.2007, p. 307-313.

Research output: Contribution to journalArticle

Miyamoto, A, Kikuchi, H, Onuma, H, Tsuboi, H, Koyama, M, Hatakeyama, N, Endou, A, Takaba, H, Kubo, M & Del Carpio, CA 2007, 'Electronic structure and electrical conductivity of MgO protecting layer in plasma-display panels: A tight-binding quantum chemical study', Journal of the Society for Information Display, vol. 15, no. 5, pp. 307-313. https://doi.org/10.1889/1.2739800
Miyamoto, Akira ; Kikuchi, Hiromi ; Onuma, Hiroaki ; Tsuboi, Hideyuki ; Koyama, Michihisa ; Hatakeyama, Nozomu ; Endou, Akira ; Takaba, Hiromitsu ; Kubo, Momoji ; Del Carpio, Carlos A. / Electronic structure and electrical conductivity of MgO protecting layer in plasma-display panels : A tight-binding quantum chemical study. In: Journal of the Society for Information Display. 2007 ; Vol. 15, No. 5. pp. 307-313.
@article{e0c7a3409385463d933b852a09f191ab,
title = "Electronic structure and electrical conductivity of MgO protecting layer in plasma-display panels: A tight-binding quantum chemical study",
abstract = "The tight-binding quantum chemical molecular dynamics code, Colors, has been successfully applied to the electronic-structure calculations of the MgO-protecting-layer model in plasmadisplay panels (PDPs). The code succeeded in reproducing the band-gap energy of the MgO crystal structure. The energy gap between the bottom of the conduction band (CB) and the top of valence band (VB) was 7.45 eV, which is in quantitative agreement with the experimental and previous theoretical results. The electronic structure of the undoped MgO model and Si-doped MgO model was also calculated. The impurity level was 2.15 eV lower than that for the bottom of the CB. This result was in qualitative agreement with recent cathodoluminescence measurements. In addition, we have already succeeded in developing a novel electrical conductivity simulator using the spatial distribution of the probability density of wave functions obtained from the tight-binding quantum chemical molecular dynamics code, Colors. The electrical conductivity of the MgO-protecting-layer model was estimated with and without an oxygen defect and a significant change in the electrical conductivity of the MgO-protecting-layer materials was observed with the introduction of oxygen defects.",
author = "Akira Miyamoto and Hiromi Kikuchi and Hiroaki Onuma and Hideyuki Tsuboi and Michihisa Koyama and Nozomu Hatakeyama and Akira Endou and Hiromitsu Takaba and Momoji Kubo and {Del Carpio}, {Carlos A.}",
year = "2007",
month = "5",
day = "1",
doi = "10.1889/1.2739800",
language = "English",
volume = "15",
pages = "307--313",
journal = "Journal of the Society for Information Display",
issn = "1071-0922",
publisher = "Wiley-Blackwell",
number = "5",

}

TY - JOUR

T1 - Electronic structure and electrical conductivity of MgO protecting layer in plasma-display panels

T2 - A tight-binding quantum chemical study

AU - Miyamoto, Akira

AU - Kikuchi, Hiromi

AU - Onuma, Hiroaki

AU - Tsuboi, Hideyuki

AU - Koyama, Michihisa

AU - Hatakeyama, Nozomu

AU - Endou, Akira

AU - Takaba, Hiromitsu

AU - Kubo, Momoji

AU - Del Carpio, Carlos A.

PY - 2007/5/1

Y1 - 2007/5/1

N2 - The tight-binding quantum chemical molecular dynamics code, Colors, has been successfully applied to the electronic-structure calculations of the MgO-protecting-layer model in plasmadisplay panels (PDPs). The code succeeded in reproducing the band-gap energy of the MgO crystal structure. The energy gap between the bottom of the conduction band (CB) and the top of valence band (VB) was 7.45 eV, which is in quantitative agreement with the experimental and previous theoretical results. The electronic structure of the undoped MgO model and Si-doped MgO model was also calculated. The impurity level was 2.15 eV lower than that for the bottom of the CB. This result was in qualitative agreement with recent cathodoluminescence measurements. In addition, we have already succeeded in developing a novel electrical conductivity simulator using the spatial distribution of the probability density of wave functions obtained from the tight-binding quantum chemical molecular dynamics code, Colors. The electrical conductivity of the MgO-protecting-layer model was estimated with and without an oxygen defect and a significant change in the electrical conductivity of the MgO-protecting-layer materials was observed with the introduction of oxygen defects.

AB - The tight-binding quantum chemical molecular dynamics code, Colors, has been successfully applied to the electronic-structure calculations of the MgO-protecting-layer model in plasmadisplay panels (PDPs). The code succeeded in reproducing the band-gap energy of the MgO crystal structure. The energy gap between the bottom of the conduction band (CB) and the top of valence band (VB) was 7.45 eV, which is in quantitative agreement with the experimental and previous theoretical results. The electronic structure of the undoped MgO model and Si-doped MgO model was also calculated. The impurity level was 2.15 eV lower than that for the bottom of the CB. This result was in qualitative agreement with recent cathodoluminescence measurements. In addition, we have already succeeded in developing a novel electrical conductivity simulator using the spatial distribution of the probability density of wave functions obtained from the tight-binding quantum chemical molecular dynamics code, Colors. The electrical conductivity of the MgO-protecting-layer model was estimated with and without an oxygen defect and a significant change in the electrical conductivity of the MgO-protecting-layer materials was observed with the introduction of oxygen defects.

UR - http://www.scopus.com/inward/record.url?scp=54149084530&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=54149084530&partnerID=8YFLogxK

U2 - 10.1889/1.2739800

DO - 10.1889/1.2739800

M3 - Article

VL - 15

SP - 307

EP - 313

JO - Journal of the Society for Information Display

JF - Journal of the Society for Information Display

SN - 1071-0922

IS - 5

ER -