DFT calculations of Anatase TiO<sub>2</sub> (1 0 1) Surface Doped with Ruthenium for Application in Dye Sensitised Solar Cell

Nemudzivhadi, H.; Maluta, Nnditshedzeni Eric; Maphanga, Rapela R.; Sankaran, Vaith

doi:10.1088/1742-6596/905/1/012013

Cited by 3 publications

(6 citation statements)

References 11 publications

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“…In general, the DOS is an average over the time and space domains occupied by the system, and it describes the contribution of different orbitals over a different range of energy. The DOS also describes the favorable charge‐transfer from a molecule to the TiO 2 semiconductor, which further builds the dipolar fields at the interface of TiO 2 /Material to tune the band energy levels (40). The smaller the bandgap of the material facilitates the faster electron transport from it and thus, increasing the driving force for rapid charge injection at the interface.…”

Section: Resultsmentioning

confidence: 99%

Simple 3,6‐disubstituted Carbazoles as Potential Hole Transport Materials: Photophysical, Electrochemical and Theoretical Studies

Keremane

Rao

Adhikari

2020

Photochem & Photobiology

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Developing effective and low‐cost organic hole‐transporting materials (HTMs) is crucial for the construction of high‐performance perovskite solar cells (PSCs) and to promote their production in commercial ventures. In this context, we herein report the molecular design, synthesis and characterization of two novel D‐A‐D‐A‐D architectured 9‐(2‐ethylhexyl)‐9H‐carbazoles, connecting the mono/dimethoxyphenyl substituted cyanovinylene sidearms symmetrically at 3rd and 6th positions of the carbazole heterocycle (CZ1‐2), as potential hole‐transporting materials (HTMs). The current work highlights their structural, photophysical, thermal, electrochemical and theoretical investigations, including their structure‐property correlation studies. Evidently, the optical studies showcased their excellent fluorescence ability due to their push–pull natured structure with extended π‐conjugation. Further, in‐depth solvatochromic studies demonstrated their intramolecular charge‐transfer (ICT)‐dominated optoelectronic behavior, supported by various correlation studies. Also, the optical results revealed that CZ1 and CZ2 display λabs and λemi in the order of 410–430 nm and 530–560 nm, respectively, with a bandgap in the range of 2.5–2.6 eV. Finally, their quantum chemical simulations have provided an insight into the predictions of their structural, molecular, electronic and optical parameters. Conclusively, the study furnishes a deeper understanding of the intricacies involved in the structural modification of carbazole‐based HTMs for achieving better performance.

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Section: Resultsmentioning

confidence: 99%

Simple 3,6‐disubstituted Carbazoles as Potential Hole Transport Materials: Photophysical, Electrochemical and Theoretical Studies

Keremane

Rao

Adhikari

2020

Photochem & Photobiology

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“…The possible adsorption sites of the anatase TiO 2 (101) surface are presented in Figure e, which is built based on the calculated lattice constant of bulk anatase TiO 2 (101). The bottom layers of the anatase TiO 2 (101) based substrate were constrained. , The energy of the supercell was minimized by using geometry optimization. The electronic exchange was disposed of the Perdew–Burke–Ernzerhof (PBE) function of the generalized gradient approximation (GGA) when the energy was minimized. − The convergence threshold for the optimal configuration was set to 0.01 eV/Å in force and 5.0 × 10 –4 Å in displacement on each atom.…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

“…The bottom layers of the anatase TiO 2 (101) based substrate were constrained. , The energy of the supercell was minimized by using geometry optimization. The electronic exchange was disposed of the Perdew–Burke–Ernzerhof (PBE) function of the generalized gradient approximation (GGA) when the energy was minimized. − The convergence threshold for the optimal configuration was set to 0.01 eV/Å in force and 5.0 × 10 –4 Å in displacement on each atom. For anatase TiO 2 (101) surface calculations, the Monkhorst–Pack scheme k -point grid sampling was set as 2 × 3 × 1 for the irreducible Brillouin zone.…”

Section: Experimental and Computational Methodsmentioning

confidence: 99%

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Interfacial Adsorption and Electron Properties of Water Molecule/Cluster on Anatase TiO₂(101) Surface: Raman and DFT Investigation

Meng

Zhang

et al. 2022

Langmuir

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The hydrogen bond network reconstruction at the titanium/water interface was monitored by Raman spectroscopy. In addition, the adsorption properties and the surface electron properties of hydrogen bond cluster (HBC) configurations were analyzed using adsorption energy, work function, Mulliken charge population, and density of states (DOS) by the first-principles method based on density functional theory (DFT). Our results show that the hydrogen bond network of the aqueous solution is reconstructed under the interaction with the anatase TiO2(101) surface with the transformation of the chain and free hydrogen bonds to complex hydrogen bonds. The adsorption energy of a single water molecule and HBC on the anatase TiO2(101) surface are the lowest with the 1-DD-h (−0.851 eV) and 3-D-h-DDA (−1.048 eV) configurations, respectively. Over the long term, artificially regulating the structure of the HBC might be an effective and general way to slow down the metal anodic reaction without surface modification. Furthermore, the surface charge concentrates on the bridging oxygen atom, which will be the active site of the interface reaction. It is helpful to clarify the anodic corrosion reaction mechanism of the titanium spontaneous oxide film/water interface.

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“…Only Gamma point is included considering the large size of our system. [30,31] The cutoff energy is set to 450 eV. The convergence of energy and force are 10 À 5 ev and 0.02 eV/Å [32] respectively.…”

Section: Computational Details Calculation Methodsmentioning

confidence: 99%

Theoretical Study on the Degradation Mechanism of Sulfonamide Catalyzed by Titanium Dioxide

Chen

Liu

et al. 2022

ChemistrySelect

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Sulfonamide and its derivatives have made great contributions to medicine and can be used to synthesize sulfonamides‐based antibacterial drugs. However, improper treatment of the sulfonamides may bring severe environmental pollutions. In this paper, the density functional theory (DFT) calculation method was used to study the adsorption properties and degradation mechanism of sulfonamide on different surfaces of titanium dioxide (TiO2), i. e. TiO2 (101) and TiO2 (001). First, by calculating the adsorption energy, we obtained the most stable adsorption configurations of sulfonamide on different TiO2 surfaces. In both cases, the sulfonamides lie parallel on the surfaces of TiO2 and the amino group attached directly to the benzene ring forms hydrogen bonds with the oxygens on the surfaces of the TiO2 while the sulfonyl groups interact with the titanium of the surfaces. After that, six possible degradation pathways were investigated in detail based on the stable configurations. According to the calculation results, we conclude that the optimal degradation path of sulfonamide on TiO2 surface is the path initialized by attacking carbon atom attached to the sulfonyl group in sulfonamide with hydroxyl radical, for which the reaction barrier on TiO2 (001) surface is 13.8 kcal/mol, and that of TiO2 (101) surface is 13.1 kcal/mol. Therefore, the degradation effects of the two surfaces are similar. Our present work indicates that the effect of TiO2 in degrading sulfonamide is remarkable, which provides a theoretical basis for the subsequent development of the degradation method of sulfonamides‐based antibiotics.

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DFT calculations of Anatase TiO₂ (1 0 1) Surface Doped with Ruthenium for Application in Dye Sensitised Solar Cell

Cited by 3 publications

References 11 publications

Simple 3,6‐disubstituted Carbazoles as Potential Hole Transport Materials: Photophysical, Electrochemical and Theoretical Studies

Simple 3,6‐disubstituted Carbazoles as Potential Hole Transport Materials: Photophysical, Electrochemical and Theoretical Studies

Interfacial Adsorption and Electron Properties of Water Molecule/Cluster on Anatase TiO₂(101) Surface: Raman and DFT Investigation

Theoretical Study on the Degradation Mechanism of Sulfonamide Catalyzed by Titanium Dioxide

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DFT calculations of Anatase TiO2 (1 0 1) Surface Doped with Ruthenium for Application in Dye Sensitised Solar Cell

Cited by 3 publications

References 11 publications

Simple 3,6‐disubstituted Carbazoles as Potential Hole Transport Materials: Photophysical, Electrochemical and Theoretical Studies

Simple 3,6‐disubstituted Carbazoles as Potential Hole Transport Materials: Photophysical, Electrochemical and Theoretical Studies

Interfacial Adsorption and Electron Properties of Water Molecule/Cluster on Anatase TiO2(101) Surface: Raman and DFT Investigation

Theoretical Study on the Degradation Mechanism of Sulfonamide Catalyzed by Titanium Dioxide

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Product

Resources

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DFT calculations of Anatase TiO₂ (1 0 1) Surface Doped with Ruthenium for Application in Dye Sensitised Solar Cell

Interfacial Adsorption and Electron Properties of Water Molecule/Cluster on Anatase TiO₂(101) Surface: Raman and DFT Investigation