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Description:

All-electron GW approach based on the many-body perturbation theory was adopted to determine the electronic structures and understand the mechanism of band gap narrowing for anatase TiO2 doped with light elements (such as C and N) and its various defect states. It is clearly shown that the band gap could be controlled by the oxygen pressure and doping states, and C, N codoping narrowed the band gap more than monodoping.

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• In Copyright
  

Keyword: all-electron GW calculation, light-Element-Doped Anatase TiO2, photocatalytic material, anatase

Date published: 2024-04-01

Publisher: 東北大学 金属材料研究所

Journal:

• IMR KINKEN Research Highlights 2024 (ISSN: 18830315)

Funding:

• JSPS 21H01607, 21H01877, 21H04603

Manuscript type: Publisher's version (Version of record)

MDR DOI:

First published URL: https://www.imr.tohoku.ac.jp/ja/public/publications/krh/

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Updated at: 2024-08-08 16:30:18 +0900

Published on MDR: 2024-08-08 16:30:18 +0900