Role of Titanium replacement with Pd atom on band gap reduction in the anatase Titanium Dioxide: First-Principles calculation approach

Rasul, Shaho M.; Saber, Dlear R.; Aziz, Shujahadeen B.

doi:10.1016/j.rinp.2022.105688

Cited by 17 publications

(6 citation statements)

References 52 publications

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“…While, the UVB spanning from −7 to 0 eV, primarily consisting of the oxygen 2p orbital. This observation is consistent with the conclusions of Bandura et al [ 33 ], who previously emphasized that the oxygen 2p orbital states predominantly influence the valence band DOS in most metal oxides. Conversely, the contribution of aluminum 3s orbital is predominantly to the conduction bands, ranging from 6.47 to 12 eV.…”

Section: Resultssupporting

confidence: 93%

See 1 more Smart Citation

New photocatalytic materials based on alumina with reduced band gap: A DFT approach to study the band structure and optical properties

Yasin Ahmed,

Aziz,

M. A. Dannoun

2024

Heliyon

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Section: Resultssupporting

confidence: 93%

“…Nonetheless, unpaired electrons during doping might cause the DOS to become asymmetric. These unpaired electrons can give rise to magnetic moments [ 33 ]. However, the focus of this work does not address the intricacies of magnetic moments and magnetic characteristics.…”

Section: Resultsmentioning

confidence: 99%

New photocatalytic materials based on alumina with reduced band gap: A DFT approach to study the band structure and optical properties

Yasin Ahmed,

Aziz,

M. A. Dannoun

2024

Heliyon

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“…It is challenging to determine whether the band will be direct or indirect when using Tauc’s model [ 108 ]. According to earlier theoretical investigations, there is a close connection between the optical dielectric function,

, and the band structure of semiconductor and insulating materials [ 124 , 125 ]. After the extrapolation of the linear component of the plot of ε i against photon energy, hv , the intercept is a useful way for calculating the OBG [ 111 ].…”

Section: Absorption Coefficient Studymentioning

confidence: 99%

“…In reality, ε* shows the properties of the medium and how it responds to electromagnetic waves passing through it. The dielectric loss characterizes actual transitions between the occupied and unoccupied wave functions (electronic states) [ 124 , 126 ].…”

Section: Absorption Coefficient Studymentioning

confidence: 99%

Variation in the Optical Properties of PEO-Based Composites via a Green Metal Complex: Macroscopic Measurements to Explain Microscopic Quantum Transport from the Valence Band to the Conduction Band

Muheddin

Aziz

Mohammed³

2023

Polymers

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In this study, a green chemistry method was used to synthesize polymer composites based on polyethylene oxide (PEO). The method of the remediation of metal complexes used in this study is an environmentally friendly procedure with a low cost. Zinc metal ion (Zn2+)-polyphenol (PPHNL) complexes were synthesized for two minutes via the combination of a black tea leaf (BTL) extract solution with dissolved Zn-acetate. Then, UV–Vis and FTIR were carried out for the Zn-PPHNL complexes in a liquid and solid. The FTIR spectra show that BTLs contain sufficient functional groups (O-H, C-H, C=O, C=C, C-O, C-N, and N-H), PPHNL, and conjugated double bonds to produce metal complexes by capturing the cations of Zn-acetate salt. Moreover, FTIR of the BTL and Zn–PPHNL complexes approves the formation of the Zn-PPHNL complex over the wide variation in the intensity of bands. The UV absorption spectra of BTL and Zn-PPHNL indicate complex formation among tea PPHNL and Zn cations, which enhances the absorption spectra of the Zn-PPHNL to 0.1 compared to the figure of 0.01 associated with the extracted tea solution. According to an XRD analysis, an amorphous Zn-PPHNL complex was created when Zn2+ ions and PPHNL interacted. Additionally, XRD shows that the structure of the PEO composite becomes a more amorphous structure as the concentration of Zn-PPHNL increases. Furthermore, morphological study via an optical microscope (OM) shows that by increasing the concentration of Zn-PPHNL in a PEO polymer composite the size of the spherulites ascribed to the crystalline phase dramatically decreases. The optical properties of PEO: Zn-PPHNL films, via UV–Vis spectroscopy, were rigorously studied. The Eg is calculated by examining the dielectric loss, which is reduced from 5.5 eV to 0.6 eV by increasing the concentration of Zn-PPHNL in the PEO samples. In addition, Tauc’s form was used to specify the category of electronic transitions in the PEO: Zn-PPHNL films. The impact of crystalline structure and morphology on electronic transition types was discussed. Macroscopic measurable parameters, such as the refractive index and extinction coefficient, were used to determine optical dielectric loss. Fundamental optical dielectric functions were used to determine some key parameters. From the viewpoint of quantum transport, electron transitions were discussed. The merit of this work is that microscopic processes related to electron transition from the VB to the CB can be interpreted interms of measurable macroscopic quantities.

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“…In terms of the theoretical calculations, the optical properties of doped TiO 2 are mainly calculated by first-principle [10][11][12][13], so as to further explain the experimental phenomena. At present, the calculation of doped TiO 2 mainly focuses on the optical properties, including energy band structure, total or partial densities of state, absorption spectrum, reflectance spectrum and so on [14][15][16][17].…”

Section: Introductionmentioning

confidence: 99%

First-principle study on the optical properties of TiO2 doped with different Lu contents

Luo,

Xiang,

Chen

et al. 2023

JOR

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Compared to pure TiO2, Lu-doped TiO2 shows enhanced photocatalytic performance in the visible light range. In order to investigate the influence of Lu doping contents on optical properties of Lu-doped TiO2, we conducted first-principle on TiO2 with different contents of Lu doping. The results indicate that as the contents of Lu increases, the band gap of Lu-doped TiO2 gradually decreases. Within the visible light range, Lu-doped TiO2 exhibits an expanded absorption band ranging from 450 nm to 600 nm. Furthermore, when the Lu contents reaches 9.09 at%, the absorption intensity shows a higher value between 700 nm and 800 nm. Lu-doped TiO2 demonstrates a low reflectance in the visible light region, with the maximum reflectance occurring in the infrared region at approximately 65%. The calculated dielectric constant results suggest that the probability of electronic absorption of photons in Lu-doped TiO2 initially decreases and then increases with an increase in Lu contents.

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Role of Titanium replacement with Pd atom on band gap reduction in the anatase Titanium Dioxide: First-Principles calculation approach

Cited by 17 publications

References 52 publications

New photocatalytic materials based on alumina with reduced band gap: A DFT approach to study the band structure and optical properties

New photocatalytic materials based on alumina with reduced band gap: A DFT approach to study the band structure and optical properties

Variation in the Optical Properties of PEO-Based Composites via a Green Metal Complex: Macroscopic Measurements to Explain Microscopic Quantum Transport from the Valence Band to the Conduction Band

First-principle study on the optical properties of TiO2 doped with different Lu contents

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