First-principles study of electronic structures and optical properties of Cu, Ag, and Au-doped anatase TiO2

Guo, Meili; Du, Jiguang

doi:10.1016/j.physb.2011.12.128

Cited by 94 publications

(50 citation statements)

References 43 publications

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“…Within this practice, however, caution should be taken while pursuing the semiempirical method [19]. If it will be possible to describe all the relevant aspects of a system, except the bandgap, with a reasonable U, one might then look into using a scissor operator or rigid shift to the bandgap [20,21]. However, in particular cases, where calculations aim at understanding catalysis, it is natural to choose U to fit the energy of the oxidation-reduction, as catalysis is controlled by energy differences [14].…”

Section: Optimizing the U Valuementioning

confidence: 99%

The DFT+U: Approaches, Accuracy, and Applications

Tolba¹,

Gameel²,

Ali³

et al. 2018

Density Functional Calculations - Recent Progresses of Theory and Application

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This chapter introduces the Hubbard model and its applicability as a corrective tool for accurate modeling of the electronic properties of various classes of systems. The attainment of a correct description of electronic structure is critical for predicting further electronic-related properties, including intermolecular interactions and formation energies. The chapter begins with an introduction to the formulation of density functional theory (DFT) functionals, while addressing the origin of bandgap problem with correlated materials. Then, the corrective approaches proposed to solve the DFT bandgap problem are reviewed, while comparing them in terms of accuracy and computational cost. The Hubbard model will then offer a simple approach to correctly describe the behavior of highly correlated materials, known as the Mott insulators. Based on Hubbard model, DFT+U scheme is built, which is computationally convenient for accurate calculations of electronic structures. Later in this chapter, the computational and semiempirical methods of optimizing the value of the Coulomb interaction potential (U) are discussed, while evaluating the conditions under which it can be most predictive. The chapter focuses on highlighting the use of U to correct the description of the physical properties, by reviewing the results of case studies presented in literature for various classes of materials.

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Section: Optimizing the U Valuementioning

confidence: 99%

The DFT+U: Approaches, Accuracy, and Applications

Tolba¹,

Gameel²,

Ali³

et al. 2018

Density Functional Calculations - Recent Progresses of Theory and Application

View full text Add to dashboard Cite

show abstract

“…The Q-particle band gap blueshift ( E g ) takes values around 0.1-0.2 eV of the massive semiconductor E g [24,27], e.g. the band gap of the commercial TiO 2 sample is 3.2 eV [24,38,39] which corresponds to anatase band gap. Thus, the E g of nanotitania estimated by the UV-Vis spectroscopy is around 3.4 eV.…”

Section: Fig 1 Energy Level (N) Distribution For Differentmentioning

confidence: 99%

Band-Gap Change and Photocatalytic Activity of Silica/Titania Composites Associated with Incorporation of CuO and NiO

Nazarkovsky¹,

Гунько²,

Wójcik³

et al. 2015

Him. Fiz. Tehnol. Poverhni

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“…The apparent shift in band gap edge is more a reflection of the plasmon resonance absorption of silver nanoparticles which seem to have a broad peak around 600 nm. Increase in optical absorption could also be due to the scattering of light by metal nanoparticles which increases the photon path length in the surface of the semiconductor [42]. The comparison between absorbance spectra of ZnO particles and Ag/ZnO composite shows the influence of metal dispersed on semiconductor and depicts the characteristic feature of plasmonic photocatalysis.…”

Section: Characterizationmentioning

confidence: 99%

Plasmonic photocatalysis and kinetics of reactive dye degradation in aqueous solution using enzymatically synthesized Ag/ZnO

Gunasekar

Venkatachalam

2014

J Sol-Gel Sci Technol

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Nano-composite of Ag/ZnO was prepared in the presence of Escherichia coli nitrate reductase enzyme with silver from AgNO 3 over ZnO. Ag/ZnO produced was characterized using field emission scanning electron microscope, energy-dispersive spectroscopy, transmission electron microscope, X-ray diffraction, porosimetry system and UV-Vis-NIR spectrophotometer. Prepared catalyst was used to oxidize Reactive Black B in aqueous solution under visible light. Effects of silver concentration, initial dye concentration, pH, catalyst dosage and reusability of the composites were studied. The photo degradation followed pseudo-first order kinetics. Further, the potential of catalyst for decolourisation of textile industry effluent were also examined and it was observed that 40 % COD reduction and 100 % colour removal was achieved within 120 min of reaction.

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First-principles study of electronic structures and optical properties of Cu, Ag, and Au-doped anatase TiO2

Cited by 94 publications

References 43 publications

The DFT+U: Approaches, Accuracy, and Applications

The DFT+U: Approaches, Accuracy, and Applications

Band-Gap Change and Photocatalytic Activity of Silica/Titania Composites Associated with Incorporation of CuO and NiO

Plasmonic photocatalysis and kinetics of reactive dye degradation in aqueous solution using enzymatically synthesized Ag/ZnO

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