# All-electron GW calculation of the electronic structure in light-element-doped TiO2

https://mdr.nims.go.jp/datasets/7888c159-1c99-4e88-9a74-2ba378fc63ee

## File

- [I-56_a11_6131130.pdf](https://mdr.nims.go.jp/filesets/5cf31d39-6e27-4097-ab3b-7e5b63b57c49/download) ([Detail](https://mdr.nims.go.jp/filesets/5cf31d39-6e27-4097-ab3b-7e5b63b57c49.md))

## Id

7888c159-1c99-4e88-9a74-2ba378fc63ee

## Local identifier



## Visibility

open_to_public

## State

published

## Created at

2025-12-09T02:49:29.609562Z

## Updated at

2025-12-10T07:30:22.095720Z

## Published at

2025-12-10T07:25:14.518615Z

## Doi

https://doi.org/10.48505/nims.5987

## First published url



## Date published



## Recorded date published



## Resource type

conference_presentation

## Manuscript type

na

## Collection



## Title

- title: All-electron GW calculation of the electronic structure in light-element-doped
    TiO2
  title_type: original
  lang: en

## Description

- description: TiO2 is known as a photocatalytic material, and its band gap corresponds
    to the UV region. Adding visible-light responsive photocatalytic functionality
    to TiO2 by doping impurity elements such as C and N can promote its technological
    applicability. An example is the TiO2 coating on Ti dental implants to achieve
    antibacterial properties, which are induced by its photocatalytic reactions. With
    the aim of investigating anatase and rutile TiO2 doped with C, N, phase stability
    was first analyzed using density functional theory calculations considering interstitial
    and substitutional positions and oxygen vacancy(ies) at 700K (anatase) and at
    1,000K (rutile). The stable defect states were found to depend on the oxygen (O2)
    pressure conditions or oxygen chemical potential for C and N monodoped and codoped
    TiO2 systems. Thereafter, using TOMBO (TOhoku Mixed Basis Orbitals ab initio program),
    the all-electron GW approach based on the manybody perturbation theory was adopted
    to determine the electronic structures of the stable systems and understand the
    mechanism of band gap narrowing, which originates from impurity doping under widely
    different oxygen pressure conditions. It is found that the band gap can be controlled
    by the oxygen chemical potential and doping states. Among various models, C and
    N codoped anatase TiO2 under intermediate oxygen pressure shows a band gap of
    2.28 eV, while, N doped rutile TiO2 under high pressure shows a band gap of 1.86
    eV. These materials can be used as photocatalyst for visible light.
  description_type: abstract
  lang: eng

## Creator

- name: Ryoji Sahara
  role: author
  orcid: https://orcid.org/0000-0003-0788-2985
  organization: National Institute for Materials Science
  department: Research Center for Structural Materials/Materials Evaluation Field/Computational
    Structural Materials Group
- name: Takashi Ishikawa
  role: author
  organization: Tohoku University
- name: Kaoru Ohno
  role: author
  organization: Yokohama National University
- name: Kyosuke Ueda
  role: author
  organization: Tohoku University
- name: Takayuki Narushima
  role: author
  organization: Tohoku University

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## Keyword

- subject: All-electron GW calculation
  schema: not_defined
- subject: C/N doped anatase TiO2
  schema: not_defined
- subject: band gap narrowing
  schema: not_defined
- subject: first-principles calculations
  schema: not_defined

## Rights

- identifier: http://rightsstatements.org/vocab/InC/1.0/

## Other identifier(s)



## Data origin

- data_origin_type: other

## Embargo



## Journal



## Conference

name: The 11th General Conference of the Asian Consortium on Computational Materials
  Science (ACCMS-11)
start_date: 2025-06-01
end_date: 2025-06-03
identifier: https://accms.mobility.niche.tohoku.ac.jp/ACCMS-11/index.html

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## Fileset

- id: 5cf31d39-6e27-4097-ab3b-7e5b63b57c49
  filename: I-56_a11_6131130.pdf
  content_type: application/pdf
  size: 138560
  md5: 56d49c064eff61de48db8d2f46f1aec6

## Thumbnail

fileset_id: 5cf31d39-6e27-4097-ab3b-7e5b63b57c49
filename: I-56_a11_6131130.pdf