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First Principle Calculations of Optical Properties of CdS:Al system (A DFT+U study)
摘要： In current research, we perform a computational study to calculate optical properties of Al doped CdS system for 1 × 1 × 2, 2 × 2 × 1, 2 × 2 × 2 supercell configurations and for DFT+U (1 × 2 × 2). Cd atoms are substituted with Al atoms and the result for optical properties shows significant changes in the case of 2 × 2 × 1 supercell configuration. This study has been executed with PBE-GGA and GGA+U approaches, used in Wien2K code employed within the framework of DFT. In comparison to 1 × 1 × 2 supercell configuration, optical absorption for 2 × 2 × 1 supercell configuration and DFT+U shows blueshift while for 2 × 2 × 2 redshift is observed. Study explore that optical properties are enhanced and absorption increases in visible region. Hence, Al doping into host CdS lattice suggest that opto-electrical properties are enhanced which advocate candidacy of this material for nanotechnology and optoelectronic devices.
关键词： DFT calculations,Density of states,Al-doping,Cadmium sulfide,Optical properties
更新于2025-09-04 15:30:14
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Mix and Match: Organic and Inorganic Ions in the Perovskite Lattice
摘要： Materials science evolves to a state where the composition and structure of a crystal can be controlled almost at will. Given that a composition meets basic requirements of stoichiometry, steric demands, and charge neutrality, researchers are now able to investigate a wide range of compounds theoretically and, under various experimental conditions, select the constituting fragments of a crystal. One intriguing playground for such materials design is the perovskite structure. While a game of mixing and matching ions has been played successfully for about 150 years within the limits of inorganic compounds, the recent advances in organic–inorganic hybrid perovskite photovoltaics have triggered the inclusion of organic ions. Organic ions can be incorporated on all sites of the perovskite structure, leading to hybrid (double, triple, etc.) perovskites and inverse (hybrid) perovskites. Examples for each of these cases are known, even with all three sites occupied by organic molecules. While this change from monatomic ions to molecular species is accompanied with increased complexity, it shows that concepts from traditional inorganic perovskites are transferable to the novel hybrid materials. The increased compositional space holds promising new possibilities and applications for the universe of perovskite materials.
关键词： hybrid perovskites,inverse hybrid perovskites,materials design,photovoltaic,DFT calculations
更新于2025-09-04 15:30:14
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Visible–light driven photocatalytic degradation of bisphenol-A using ultrasonically synthesized polypyrrole/K-birnessite nanohybrids: Experimental and DFT studies
摘要： Although manganese oxides are known for their semiconductor characteristics, the photocatalytic performance of conducting polymer intercalated K-Birnessite (K-Bi) has not been explored till date. With the view to design a visible light driven organic–inorganic hybrid photocatalyst for rapid degradation of Bisphenol A (BPA), the present work reports the ultrasound-assisted green synthesis of K-Bi/polypyrrole (Ppy) nanohybrids. The loading of Ppy in K-Bi was confirmed by thermogravimetric analysis while the formation of organic–inorganic hybrid was confirmed by infrared spectroscopy. K-Bi revealed a band gap of 2.8 eV while for the nanohybrids it was found to be ranging between 2.4 and 1.6 eV. X-ray diffraction studies confirmed partial intercalation of Ppy chains in the inter-layer space of K-Bi. High resolution transmission electron microscopy and scanning electron microscopy studies showed mixed morphology of K-Birnessite/Ppy nanohybrids. Rapid degradation of BPA was observed under visible irradiation in presence of K-Bi/Ppy nanohybrids and almost 90% degradation of 20 mg/L BPA solution was achieved within 120 min. The degradation was found to follow pseudo-first order kinetics and the degraded fragments were identified using liquid chromatography-mass spectrometry. Degradation pathway was proposed based on density-functional theory calculations of fukui index predicting the radical easy-attacking (f0) and (f-) sites in BPA.
关键词： DFT calculations,Degradation kinetics,Photocatalysis,Manganese oxide,Polypyrrole
更新于2025-09-04 15:30:14
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Is Vibrational Coherence a Byproduct of Singlet Exciton Fission?
摘要： A phenomenological wavefunction-based model of vibrationally coherent absorption modulation is proposed and applied to reproduce the triplet-triplet absorption spectra of bis-triisopropylsilylethynyl (TIPS)-pentacene, with the objective of testing whether the singlet fission process in that system spontaneously generates coherent vibrational packets, as recently suggested for TIPS-tetracene. The model is parametrized by a complete set of Franck-Condon parameters obtained from methodologically consistent DFT calculations for all relevant normal modes in all relevant electronic states. The results strongly depend on inhomogeneous broadening of absorption bands, which is explicitly included. They very well agree with the recently published experimental coherence spectra of the pertinent system, validating our underlying principal assumption that the singlet fission process, which generates the observed triplet states, is neutral with respect to vibrational coherences. Experimental confirmation of this interpretational posit demonstrates that in the pentacene derivative, apparently in contrast to the case of its tetracene analogue, fission is not a source of vibrational coherence. Our finding suggests that although the singlet fission process may possibly in individual cases induce vibrational coherence, this feature is not a constitutive characteristic of the fission phenomenon.
关键词： DFT calculations,singlet exciton fission,Franck-Condon parameters,TIPS-pentacene,vibrational coherence
更新于2025-09-04 15:30:14