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

Research output: Contribution to journalArticle

34 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)439-445
Number of pages7
JournalInternational Journal of Nanoscience
Volume3
Issue number4-5
Publication statusPublished - Aug 1 2004
Externally publishedYes

Fingerprint

Optical band gaps
Titanium dioxide
Energy gap
Thin films
anatase
Lattice constants
rutile
thin films
Sapphire
Helicons
Aluminum Oxide
sapphire
Magnetron sputtering
Purification
titanium dioxide
purification
titanium oxides
magnetron sputtering
Substrates
computer programs

All Science Journal Classification (ASJC) codes

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

Cite this

Wunderlich, W., Miao, L., Tanemura, M., Tanemura, S., Jin, P., Kaneko, K., ... Belkada, R. (2004). Ab-initio calculations of the optical band gap of TiO2 thin films. International Journal of Nanoscience, 3(4-5), 439-445.

Ab-initio calculations of the optical band gap of TiO2 thin films. / Wunderlich, Wilfried; Miao, Lei; Tanemura, Masaki; Tanemura, Sakae; Jin, Ping; Kaneko, Kenji; Terai, Asuka; Nabatova-Gabin, Nataliya; Belkada, Rachid.

In: International Journal of Nanoscience, Vol. 3, No. 4-5, 01.08.2004, p. 439-445.

Research output: Contribution to journalArticle

Wunderlich, W, Miao, L, Tanemura, M, Tanemura, S, Jin, P, Kaneko, K, Terai, A, Nabatova-Gabin, N & Belkada, R 2004, 'Ab-initio calculations of the optical band gap of TiO2 thin films', International Journal of Nanoscience, vol. 3, no. 4-5, pp. 439-445.
Wunderlich W, Miao L, Tanemura M, Tanemura S, Jin P, Kaneko K et al. Ab-initio calculations of the optical band gap of TiO2 thin films. International Journal of Nanoscience. 2004 Aug 1;3(4-5):439-445.
Wunderlich, Wilfried ; Miao, Lei ; Tanemura, Masaki ; Tanemura, Sakae ; Jin, Ping ; Kaneko, Kenji ; Terai, Asuka ; Nabatova-Gabin, Nataliya ; Belkada, Rachid. / Ab-initio calculations of the optical band gap of TiO2 thin films. In: International Journal of Nanoscience. 2004 ; Vol. 3, No. 4-5. pp. 439-445.
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