9 research outputs found

    First principles study of electronic and nonlinear optical properties of A–D–π–A and D–A–D–π–A configured compounds containing novel quinoline–carbazole derivatives

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    Materials with nonlinear optical (NLO) properties have significant applications in different fields, including nuclear science, biophysics, medicine, chemical dynamics, solid physics, materials science and surface interface applications. Quinoline and carbazole, owing to their electron-deficient and electron-rich character respectively, play a role in charge transfer applications in optoelectronics. Therefore, an attempt has been made herein to explore quinoline–carbazole based novel materials with highly nonlinear optical properties. Structural tailoring has been made at the donor and acceptor units of two recently synthesized quinoline–carbazole molecules (Q1, Q2) and acceptor–donor–π–acceptor (A–D–π–A) and donor–acceptor–donor–π–acceptor (D–A–D–π–A) type novel molecules Q1D1–Q1D3 and Q2D2–Q2D3 have been quantum chemically designed, respectively. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) computations are performed to process the impact of acceptor and donor units on photophysical, electronic and NLO properties of selected molecules. The λ(max) values (321 and 319 nm) for Q1 and Q2 in DSMO were in good agreement with the experimental values (326 and 323 nm). The largest shift in absorption maximum is displayed by Q1D2 (436 nm). The designed compounds (Q1D3–Q2D3) express absorption spectra with an increased border and with a reduced band gap compared to the parent compounds (Q1 and Q2). Natural bond orbital (NBO) investigations showed that the extended hyper conjugation and strong intramolecular interaction play significant roles in stabilising these systems. All molecules expressed significant NLO responses. A large value of ÎČ(tot) was elevated in Q1D2 (23 885.90 a.u.). This theoretical framework reveals the NLO response properties of novel quinoline–carbazole derivatives that can be significant for their use in advanced applications

    Recent progress in flexible Zn‐ion hybrid supercapacitors: Fundamentals, fabrication designs, and applications

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    Abstract One of the most exciting new developments in energy storage technology is flexible Zn‐ion hybrid supercapacitors (f‐ZIHSCs), which combine the high energy of Zn‐ion batteries with high‐power supercapacitors to satisfy the needs of portable flexible electronics. However, the development of f‐ZHSCs is still in its infancy, and there are numerous barriers to overcome before they can be widely implemented for practical applications. This review gives an up‐to‐date description of recent achievements and underlying concepts in energy storage mechanisms of f‐ZIHSCs and emphasizes the critical role of cathode, anode, and electrolyte materials systems in speeding the prosperity of f‐ZIHSCs. The innovative nanostructured‐based cathode materials for f‐ZIHSCs include carbon (e.g., porous carbon, heteroatom‐doped carbon, biomass‐derived porous carbon, graphene, etc.), metal‐oxides, MXenes, and metal/covalent‐organic frameworks, and other materials (e.g., activated carbon, phosphorene, etc.) are mainly focused. Afterward, the latest developments in flexible anode and electrolyte frameworks and impacts of electrolyte compositions on the electrochemical properties of f‐ZIHSC are elaborated. Subsequently, the advancements based on fabrication designs, including quasi‐solid‐state, micro, fiber‐shaped, and all climate‐changed f‐ZIHSCs, are discussed in detail. Lastly, a summary of current challenges and recommendations for the future progress of advanced f‐ZIHSC are addressed. This review article is anticipated to further understand the viable strategies and achievable approaches for assembling high‐performance f‐ZIHSCs and boost the technical revolutions on cathode, anode, and electrolytes for f‐ZIHSC devices
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