Optimization of electronic and optical properties of transition metal doped ZnO By DFT+U method and supported by experimental findings

Ramzan, Muhammad; Moiz, M. A.; Mumtaz, Abdullah; Khalid, Muhammad Babar; Husain, Syed Wilayat

doi:10.1016/j.mtcomm.2022.104181

Cited by 2 publications

(3 citation statements)

References 55 publications

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“…8 shows that including the Ni atom in the ZnO host structure practically did not modify the electronic bandgap, in very good agreement with the transmittance measurements in the ceramic samples (Table IV). On the other hand, from the comparison of the predictions to other recent investigations that involve the DFT+U approach in Ni-doped systems, it is concluded that details in the DOS description depend on the choice of the semiempirical U potentials and also on the Ni concentration [24,28,41]. In particular, providing an accurate enough prediction about how the impurity levels are placed within the bandgap is difficult.…”

Section: Theoretical Resultsmentioning

confidence: 88%

“…In this sense, considering that it is known that standard DFT underestimates the experimental ZnO bandgap and related properties, many approaches based on DFT have been proposed to improve their predictions [18][19][20][21]. Among them, the DFT+U approach has been demonstrated to be accurate enough for the calculation of structural, elastic, and electronic properties in pristine ZnO, making it suitable for more complex systems such as those with impurities and other defects [22][23][24].…”

Section: Introductionmentioning

confidence: 99%

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Nickel-doped zinc oxide thin films made by spray pyrolysis: experimental characterization and theoretical analyses

Richard

Tejerina

2023

Cerâmica

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A study of ZnO-based ceramic films prepared by the spray-pyrolysis technique is presented. Pure and Ni-doped thin film samples were deposited as a coating on a glass substrate and experimentally characterized using scanning electron and atomic force microscopies, X-ray diffraction, and UV-vis-NIR spectroscopy. The morphologic, crystallographic, and optical properties were analyzed. Structural and electronic properties were compared to predictions obtained from computational calculations based on the density functional theory plus U approach (DFT+U). All these simulations provided additional data that could be used as a reference for material modeling and a better understanding of the experimental results. It was found that spray pyrolysis can be used to produce thin film ceramic samples (~300 nm) with low amounts (<5%) of Ni impurities substitutionally located at the cationic sites of the ZnO wurtzite host structure. The results of this investigation showed that an experimental and theoretical study aided in a better characterization of the thin films, and helped to outline a more robust model of the samples.

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Section: Theoretical Resultsmentioning

confidence: 88%

Section: Introductionmentioning

confidence: 99%

Nickel-doped zinc oxide thin films made by spray pyrolysis: experimental characterization and theoretical analyses

Richard

Tejerina

2023

Cerâmica

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“…However, they do not produce higher optical absorption in the visible region than in the UV region. In the first-principles calculation, various elements were also used to carry out substitutional doping on WZ-ZnO, [17,35,[38][39][40][41][42][43][44][45][46] but most of the studies only increased the visible light absorption to below 4 Â 10 4 cm À1 and almost no significant results were produced. Only Yin et al [41] reported that an absorption peak as high as 5 Â 10 4 cm À1 was obtained in the visible light region by doping Sn in WZ-ZnO to generate an intermediate band to reduce the bandgap, which is the best result obtained DOI: 10.1002/pssb.202300277 Zinc oxide (ZnO) is a promising semiconductor material in the field of photocatalysis due to its excellent electronic and optical properties.…”

Section: Introductionmentioning

confidence: 99%

Zn₁₂O₁₂ Cluster‐Based Materials with Enhancing Visible Light Absorption by Doping Alkaline Earth Metal Atoms: A First‐Principles Prediction

Wang,

Song,

Zhao

2024

Physica Status Solidi (b)

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Zinc oxide (ZnO) is a promising semiconductor material in the field of photocatalysis due to its excellent electronic and optical properties. Due to its wide bandgap, ZnO cannot absorb visible light, which limits its photocatalytic performance. The current research is mainly to reduce the bandgap of wurtzite ZnO by doping different atoms, so as to enhance its visible light absorption, but the effect is limited. Under the framework of first‐principles calculation, three alkaline earth metal elements, Be, Mg, and Ca, are selected to dope the low‐energy sites in the cavities of Zn12O12 cluster‐assembled material (SOD type) with single and double atoms, respectively (equivalent to the doping concentration of 8.3% and 16.7%) using a combination of geometric optimization and molecular dynamics, and a stable new semiconductor material with direct bandgap less than 1 eV is obtained, which has excellent light absorption properties in the visible region. In addition, the reason for the bandgap reduction of doped materials is revealed by analyzing the energy band structures and the density of states. This work provides a new idea for the development of new photocatalytic material based on ZnO.

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Optimization of electronic and optical properties of transition metal doped ZnO By DFT+U method and supported by experimental findings

Cited by 2 publications

References 55 publications

Nickel-doped zinc oxide thin films made by spray pyrolysis: experimental characterization and theoretical analyses

Nickel-doped zinc oxide thin films made by spray pyrolysis: experimental characterization and theoretical analyses

Zn₁₂O₁₂ Cluster‐Based Materials with Enhancing Visible Light Absorption by Doping Alkaline Earth Metal Atoms: A First‐Principles Prediction

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Optimization of electronic and optical properties of transition metal doped ZnO By DFT+U method and supported by experimental findings

Cited by 2 publications

References 55 publications

Nickel-doped zinc oxide thin films made by spray pyrolysis: experimental characterization and theoretical analyses

Nickel-doped zinc oxide thin films made by spray pyrolysis: experimental characterization and theoretical analyses

Zn12O12 Cluster‐Based Materials with Enhancing Visible Light Absorption by Doping Alkaline Earth Metal Atoms: A First‐Principles Prediction

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Zn₁₂O₁₂ Cluster‐Based Materials with Enhancing Visible Light Absorption by Doping Alkaline Earth Metal Atoms: A First‐Principles Prediction