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Time-dependent DFT and experimental study on visible light photocatalysis by metal oxides of Ti, V and Zn after complexing with a conjugated polymer
摘要： Density Functional Theory (DFT) and Time Dependent (TD)-DFT studies predict substantial modifications in optical properties of Transition Metal Oxides (TMOs) of Ti, V and Zn by complexing them with conjugated polymer polythiophene (PTh). The TMO nanostructures were synthesized and their complexes with polymers were fabricated using a chemical oxidative polymerization method. Coating of the TMOs with PTh and the nano-dimensional nature of the samples was confirmed by various morphological investigations such as infrared (IR), X-ray di?ractographs (XRD), High Resolution Transmission Electron Microscopy (HR-TEM) and field emission scanning electron microscopy (FE-SEM) techniques. The prepared samples were found to be a visible light driven photocatalyst. The sensitization of the complexes has been explained in terms of relative ordering of frontier orbitals of PTh and the TMO, and PTh qualified as an e?cient photosensitizer for all three metal oxides on the basis of its electronic characteristics. Since the Highest Occupied Molecular Orbital (HOMO) of PTh lies well between the band gap of all three TMOs, the electron transfer from donor (PTh) to acceptor (TMO) is facilitated. The appreciable red shift in the absorption spectrum and decrease in the optical band gap calculated by Tauc’s plot confirmed substantial reduction in the band gap of the formed complex in comparison to their bare counterparts. The isodensity plots established the PTh–TMO complexes as donor acceptor complexes and intermolecular charge transfer quantified the electron transfer from PTh (donor) to the TMOs (acceptor).
关键词： conjugated polymer,TD-DFT,visible light,metal oxides,DFT,photocatalysis,polythiophene,band gap tuning
更新于2025-11-14 17:04:02
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Combustion synthesis and photoelectrochemical characterization of gallium zinc oxynitrides
摘要： We report a rapid combustion synthesis method for producing band gap tunable gallium zinc oxynitrides, a material of interest for water splitting applications. By varying the ratio of zinc and gallium, we can tune the band gap from 2.22 to 2.8 eV. Furthermore, nitrogen can be incorporated up to nearly 50% via replacement of oxygen without the need for high temperatures or an additional ammonolysis step. X-ray photoelectron spectroscopy (XPS) and EDX analysis suggests a preferential segregation of Zn to the surface of the as-synthesized particles, though the surface Ga/Zn molar ratio in the as-synthesized particles is correlated with the Ga/Zn molar ratio of the precursor materials. Photoelectrochemical measurements show that the oxynitride powders are photoactive under both AM1.5 and visible-only (k . 435 nm) irradiation. Hydrogen and oxygen were both evolved in half-reaction experiments under simulated AM1.5 irradiation without externally applied bias, although addition of an OER catalyst did not enhance the rate of oxygen formation, suggesting that intra- and interparticle recombination are signi?cant.
关键词： water splitting,photoelectrochemical,gallium zinc oxynitrides,band gap tuning,combustion synthesis
更新于2025-09-23 15:21:01
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Tailoring the Band Gap in the ZnS/ZnSe System: Solid Solutions by a Mechanically Induced Self-Sustaining Reaction
摘要： The complete ZnSxSe1?x solid solution was successfully obtained by the mechanochemical process denoted as a mechanically induced self-sustaining reaction. Excellent control of the chemical stoichiometry of the solid solution was possible by adjusting the atomic ratio of the starting Zn/S/Se elemental mixture subjected to milling. A mixture of both wurtzite-2H (hexagonal) and zinc blende (cubic) structures was always obtained, although for a similar milling time the proportion of the zinc blende structure increased with the Se content in the solid solution. However, wurtzite was the major phase for S-rich compositions when milling was stopped just after ignition. It was demonstrated that milling induces the wurtzite-to-zinc blende phase transition. The 8H hexagonal polytype was also observed in samples subjected to long milling times. Variation of the lattice parameters for both structures with the x value in the solid solution presented an excellent linearity, confirming the validity of Vegard’s law. However, variation of the band-gap energy (Eg) with x was not perfectly linear, and a small bowing parameter of 0.34 was obtained. It was possible to tune the Eg value between those of the end members of the solid solution in a continuous manner by adjusting the stoichiometry of the solid solution. The morphology and crystalline domain size can also be controlled by adjusting, in this case, the postignition milling time of the mechanochemical process.
关键词： band gap tuning,phase transformation,Vegard's law,ZnS/ZnSe solid solution,mechanically induced self-sustaining reaction,mechanochemical synthesis
更新于2025-09-19 17:15:36
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Sulfur Alloying Effects on Cu(In,Ga)(S,Se)2 Solar Cell Fabricated by Using Aqueous Spray Pyrolysis
摘要： We fabricated Cu(In,Ga)(S,Se)2 (CIGSSe) solar cells by using aqueous spray based deposition, which is low-cost and advantages in large area deposition. To apply the sprayed film to photo-absorber of solar cell, post sulfo-selenization was carried out. Through the sulfo-selenization process, we were able to fabricate various S-alloyed CIGSSe films from S/(S+Se)=0 (S-0.0) to S/(S+Se)=0.4 (S-0.4). CIGSSe solar cells were made with the S-alloyed CIGSSe absorbers. Power conversion efficiency of CIGSSe solar cell was found to be increased with S-alloying up to S-0.3, and the best efficiency of 10.89 % was obtained with S-0.3 CIGSSe absorber. Comparison study of S-alloyed CIGSSe solar cells showed that enhanced efficiency in S-0.3 solar cell is due to the increased open circuit voltage and improved fill factor, which is induced by S-alloying. In addition, admittance spectroscopy revealed that defect density of deep level was developed in the S-alloyed S-0.3 CIGSSe absorber. But defect density was observed to be rather reduced. Details of characterization and analysis results are discussed in this paper.
关键词： Band Gap Tuning,Spray Pyrolysis,Sulfur Alloying,CIGSSe,Solar Cell
更新于2025-09-16 10:30:52
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MoS <sub/>2</sub> Nanoflowers as a Gateway for Solar-Driven CO <sub/>2</sub> Photoreduction
摘要： The layering of transition metal dichalcogenides (TMD) has revealed unprecedented engineering opportunities for optoelectronics, field emitter and photocatalysis applications. Precise and controlled intrinsic material property combinations is the crucial demand needed for visible light photocatalysis optimization, which we demonstrate in this work with MoS2 nanoflowers containing abundant edge plane flakes for CO2 photoreduction optimization. This is the first time controlled imperfections and flake thickness through facile CVD synthesis was demonstrated on the nanoflowers, revealing the tuning ability of flake edge morphology, nanoflower size, stacked-sheet thickness, optical band gap energy (Eg) and catalytic function. These influences facilitated Eg tuning from 1.38 to 1.83 eV and the manifestation of the 3R phase prompting improvement to the catalytic behavior. The ‘sweet spot’ of higher catalytic activity during photoreduction experiments was found in those with plentiful nanoflower density and thick edge-site abundance. Ample edge-sites with dangling bonds, and crystal impurities assisted in lowering the Eg to achieve reduced recombination for improved photocatalytic reactions, including those found on what would have been a typical chemically inert basal plane. The production rates of CO improved two-fold after a calculated post-treatment reduction step. This reliable CVD technique for nanoflower synthesis paves the way for enhanced understating of synthetic parameters for defect-laden 2D TMD nanoflower structures. We also note that photocatalysis should consider Mars applications, as deep space humans exploration will be require harvesting of the CO2 rich atmosphere to generate fuel from sustainable resources, such as the sun.
关键词： molybdenum disulfide,band gap tuning,visible light catalyst,transition metal dichalcogenide
更新于2025-09-10 09:29:36