Ab-initio calculations of the optical band gap of TiO2 thin films

Wilfried Wunderlich, Lei Miao, Masaki Tanemura, Sakae Tanemura, Ping Jin, Kenji Kaneko, Asuka Terai, Nataliya Nabatova-Gabin, Rachid Belkada

研究成果: Contribution to journalArticle査読

34 被引用数 (Scopus)

抄録

Titanium dioxide has been extensively studied in recent decades for its important photocatalytic application in environmental purification. The search for a method to narrow the optical band gap of TiO2 plays a key role for enhancing its photocatalytic application. The optical band gap of epitaxial rutile and anatase TiO2 thin films deposited by helicon magnetron sputtering on sapphire and on SrTiO3 substrates was correlated to the lattice constants. The optical band gap of 3.03 eV for bulk-rutile increased for the thin films to 3.37 on sapphire. The band gap of 3.20 eV for bulk-anatase increases to 3.51 on SrTiO3. In order to interpret this expansion, ab-initio calculations were performed using the Vienna ab-initio software. The calculations for rutile as well anatase show an almost linear increase of the band gap width with decreasing volume or increasing lattice constant a. The calculated band gap fits well with the experimental values. The conclusion from these calculations is, in order to achieve a smaller band gap for both, rutile or anatase, the lattice constant c has to be compressed, and a has to be expanded.

本文言語英語
ページ(範囲)439-445
ページ数7
ジャーナルInternational Journal of Nanoscience
3
4-5
DOI
出版ステータス出版済み - 2004
外部発表はい

All Science Journal Classification (ASJC) codes

  • Biotechnology
  • Bioengineering
  • Materials Science(all)
  • Condensed Matter Physics
  • Computer Science Applications
  • Electrical and Electronic Engineering

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