electronic structureinterstitial sitesoxygen vacanciestitanium dioxideThe energetic and electronic structures of V-doped anatase TiO2 have been investigated systematically by the GGA+U approach, including repla
Electronic Structure of Anatase TiO2 oxide. J. Appl. Phys. 75(6): 2945Gȴ2951 CrossRef Sekiyama A., Suga S., Fujikawa M., Imada S., Iwasaki T., Matsuda K., Matsushita T., Kaznacheyev K.V., Fujimori A., Kuwahara H. and Tokura Y., (1999). Electronic states of charge-...
锐钛矿型TiO2电子结构In order to investigate the effect of N-doping on the electronic structure of anatase TiO2,and discover the mechanism of band gap narrowing after N-doping, we have carried out first-principles calculations based on density-functional theory(DFT) for anatase TiO2 system. ...
The electronic properties and chemical bonding of new single-walled nanotubes based on TiO2 (anatase) were studied using the tight-binding band theory and compared with hypothetical VO2 nanotubes.Access through your organization Check access to the full text by signing in through your organization. ...
Influence of Zr–S co-doping on the electronic structure and optical properties of anatase TiO2: first-principles GGA + U methodTitanium dioxide has received much attraction in the field of photocatalysts applied for hydrogen production from the water splitting due to its unique set of desirable ...
For this reason, various types of thin-film metal oxides can be used as a buffer layer to modify the electrode work function. This paper provides a review on recent progress in metal oxide/organic interface energetics, oxide valence structure and work function, as well as the impact of ...
Anatase TiO2Electronic structureOptical propertiesFirst-principles•Systematic calculation on electronic and optical properties of Si/S-codoped TiO2are performed.•Si/S-codoped TiO2manifests enhanced visible-light absorption as well as strong oxidizing power.•The optical absorption of Si/S-codoped ...
Crystal structures and electronic structures of hafnium doping anatase TiO2 were calculated by first principles with the plane-wave ultrasoft pseudopotential method based on the density functional theory within the generalized gradient approximation. The calculated results show that the lattice parameters a ...
The Electronic Structure and Optical Properties of Ag-Doped SnO2 Monolayer 热度: Understanding ferromagnetism in Co-doped TiO2 anatase from first principles 热度: Hybrid functional calculated optical and electronic structures of thin anatase TiO2 nanowires with organic dye adsorbates ...
TiO2 regolithSurfaces forsteriteOlivineAnataseAdsorption processChemisorptionPhysisorptionDensity of States (DOS)Redox processDensity Functional Theory (DFT)Titanium dioxide (TiO2) is one of the most studied oxides in photocatalysis, due to its electronic structure and its wide variety of applications, such ...