Electronic properties of N- and C-doped TiO2

Lee, Jung Yeop; Park, Jaewon; Cho, Jun-Hyung

doi:10.1063/1.1991982

Cited by 228 publications

(150 citation statements)

References 21 publications

Supporting

Mentioning

133

Contrasting

Order By: Relevance

“…18,19 The nature of C-induced changes to the TiO 2 electronic band structure is controversial. Both band gap narrowing 20 and the formation of localized midgap states 21 have been proposed to account for the red shift of the optical absorption edge. The codoping of TiO 2 with C and N by Chen et al 22 using the sol-gel technique was also found to further enhance the photo-activity of TiO 2 towards visible light.…”

Section: Introductionmentioning

confidence: 99%

Influence of doping on the photoactive properties of magnetron-sputtered titania coatings: Experimental and theoretical study

et al. 2012

View full text Add to dashboard Cite

The UCD community has made this article openly available. Please share how this access benefits you. Your story matters! (@ucd_oa) Some rights reserved. For more information, please see the item record link above. PHYSICAL REVIEW B 86, 115306 (2012) Influence of doping on the photoactive properties of magnetron-sputtered titania coatings:Experimental and theoretical study Titanium dioxide (TiO 2 ) thin films, doped with chromium (Cr) and codoped with chromium-carbon (Cr, C) and chromium-nitrogen (Cr, N) of various concentrations, were deposited using magnetron sputtering. Postdeposition thermal treatments were carried out at 450• C for 5 h to change the as-deposited amorphous coatings to their crystalline form. The crystalline phase was found to be dependent on the amount and type of dopant present. Ultraviolet-visible (UV-Vis) absorption data and band gap energies calculated by spectroscopic ellipsometry showed that, on increasing Cr concentration, a shift of the absorption edge towards visible light and a reduction of the band gap occurred. This was further improved by codoping of Cr with either N or C, with the latter case exhibiting more photo-activity towards visible light. In addition, hybrid density functional theory (DFT) calculations were performed for Cr-, N-. and C-monodoping, together with Cr-C and Cr-N codoping, in both rutile and anatase phases of crystalline titania. Using this method, absorption coefficients and band gaps were determined to explore photo-activity. Very good, semiquantitative agreement was found between the DFT and experimental approaches for these quantities, underlining the key role of state-of-the-art quantum calculations in interpreting and guiding experimental studies of doping in metal oxides.

show abstract

Section: Introductionmentioning

confidence: 99%

Influence of doping on the photoactive properties of magnetron-sputtered titania coatings: Experimental and theoretical study

et al. 2012

View full text Add to dashboard Cite

show abstract

“…However, the nature of C-induced modifications to the TiO 2 electronic band structure is controversial. Both band gap narrowing [27] and the formation of localized mid-gap states [28] have been proposed for the red-shift of the optical absorption edge. In addition, Sn-doped TiO 2 has also attracted much attention, with Sn-doped rutile TiO 2 reported to lead to a red-shift of the optical absorption edge [29], while other results indicate blue-shifting in Sn-doped anatase [30]; these experimental observations have been confirmed by our previous theoretical studies [31].…”

Section: Introductionmentioning

confidence: 99%

Density functional theory studies of doping in titania

Long¹,

English²

2010

Molecular Simulation

View full text Add to dashboard Cite

The structural and electronic properties of rutile and anatase, and the influence of both mono-and co-doping, have been studied using Density Functional Theory. This is an electronic version of an article published in Molecular Simulation, 36 (7): 618-632, available online at: http://dx.doi.org/10.1080/08927021003671582 2 codoping rationalise recent experimental data which show that these doped anatase systems exhibit higher visible-light photocatalytic efficiency than respective monodoping.

show abstract

“…Previous calculation results on the band structure and the type of the gap in anatase (direct or indirect) were contradictory. Depending on the details of the used methods some calculations predicted direct band gap [12,13,[36][37][38], but others predicted indirect one [39][40][41][42][43]. Experimental data recently obtained by means of the ARPES with synchrotron radiation [44] clearly confirm that anatase is the indirect gap material.…”

mentioning

confidence: 74%

Ab initio approach to the rate of radiative electron trapping and electron–hole recombination in B‐, C‐, and N‐doped anatase

Zhukov¹,

Chulkov²

2012

Physica Status Solidi (b)

View full text Add to dashboard Cite

We propose a first-principle method for evaluating the rate of radiative electron-hole recombination and electron trapping on impurities in semiconductors. The method is based on the Einstein-Planck theory of photon modes and the perturbation theory with dipole approximation for the electron-field interaction. The calculations employing the LMTO-TB band structure method have been done for anatase doped with boron, carbon, and nitrogen. We find that the doping cannot induce radiative processes of electron trapping or electron-hole recombination.

show abstract

Electronic properties of N- and C-doped TiO2

Cited by 228 publications

References 21 publications

Influence of doping on the photoactive properties of magnetron-sputtered titania coatings: Experimental and theoretical study

Influence of doping on the photoactive properties of magnetron-sputtered titania coatings: Experimental and theoretical study

Density functional theory studies of doping in titania

Ab initio approach to the rate of radiative electron trapping and electron–hole recombination in B‐, C‐, and N‐doped anatase

Contact Info

Product

Resources

About