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Creators/Authors contains: "Sharifzadeh, Sahar"

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  1. Free, publicly-accessible full text available January 4, 2025
  2. Abstract

    Multifunctional platforms that can dynamically modulate their color and appearance have attracted attention for applications as varied as displays, signaling, camouflage, anti-counterfeiting, sensing, biomedical imaging, energy conservation, and robotics. Within this context, the development of camouflage systems with tunable spectroscopic and fluorescent properties that span the ultraviolet, visible, and near-infrared spectral regions has remained exceedingly challenging because of frequently competing materials and device design requirements. Herein, we draw inspiration from the unique blue rings of theHapalochlaena lunulataoctopus for the development of deception and signaling systems that resolve these critical challenges. As the active material, our actuator-type systems incorporate a readily-prepared and easily-processable nonacene-like molecule with an ambient-atmosphere stability that exceeds the state-of-the-art for comparable acenes by orders of magnitude. Devices from this active material feature a powerful and unique combination of advantages, including straightforward benchtop fabrication, competitive baseline performance metrics, robustness during cycling with the capacity for autonomous self-repair, and multiple dynamic multispectral operating modes. When considered together, the described exciting discoveries point to new scientific and technological opportunities in the areas of functional organic materials, reconfigurable soft actuators, and adaptive photonic systems.

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  3. Energy transfer in organic materials is extensively studied due to many applications in optoelectronics. The electronic and vibrational relaxations within molecular assemblies can be influenced by stacking arrangements or additions of a backbone that unites them. Here, we present the computational study of the photoexcitation dynamics of a perylene diimide monomer, and face-to-face stacked dimer and trimer. By using non-adiabatic excited-state molecular dynamics simulations, we show that the non-radiative relaxation is accelerated with the number of stacked molecules. This effect is explained by differences in the energy splitting between states that impacts their corresponding nonadiabatic couplings. Additionally, our analysis of the vibronic dynamics reveals that the passage through the different conical intersections that participate in the relaxation of the stacked systems, activate a positive feedback mechanism. This effect involves a narrow set of vibrational normal modes that accelerate the process by increasing the efficiency of its vibronic dynamics. In contrast, an addition of a biologically inspired backbone slows down the relaxation rate due to its participation in the vibronic dynamics of the molecular stacking arrangements. Our results suggest the stacking arrangements and common backbones as strategies to modulate the efficiency of electronic and vibrational relaxation of diimide-based systems and other molecular aggregates. 
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  4. We present NEXMD version 2.0, the second release of the NEXMD (Nonadiabatic EXcited-state Molecular Dynamics) software package. Across a variety of new features, NEXMD v2.0 incorporates new implementations of two hybrid quantum-classical dynamics methods, namely, Ehrenfest dynamics (EHR) and the Ab-Initio Multiple Cloning sampling technique for Multiconfigurational Ehrenfest quantum dynamics (MCE-AIMC or simply AIMC), which are alternative options to the previously implemented trajectory surface hopping (TSH) method. To illustrate these methodologies, we outline a direct comparison of these three hybrid quantum-classical dynamics methods as implemented in the same NEXMD framework, discussing their weaknesses and strengths, using the modeled photodynamics of a polyphenylene ethylene dendrimer building block as a representative example. We also describe the expanded normal-mode analysis and constraints for both the ground and excited states, newly implemented in the NEXMD v2.0 framework, which allow for a deeper analysis of the main vibrational motions involved in vibronic dynamics. Overall, NEXMD v2.0 expands the range of applications of NEXMD to a larger variety of multichromophore organic molecules and photophysical processes involving quantum coherences and persistent couplings between electronic excited states and nuclear velocity. 
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    Free, publicly-accessible full text available July 28, 2024
  5. Abstract

    Electron spins in solid-state systems offer the promise of spin-based information processing devices. Single-walled carbon nanotubes (SWCNTs), an all-carbon one-dimensional material whose spin-free environment and weak spin-orbit coupling promise long spin coherence times, offer a diverse degree of freedom for extended range of functionality not available to bulk systems. A key requirement limiting spin qubit implementation in SWCNTs is disciplined confinement of isolated spins. Here, we report the creation of highly confined electron spins in SWCNTs via a bottom-up approach. The record long coherence time of 8.2 µs and spin-lattice relaxation time of 13 ms of these electronic spin qubits allow demonstration of quantum control operation manifested as Rabi oscillation. Investigation of the decoherence mechanism reveals an intrinsic coherence time of tens of milliseconds. These findings evident that combining molecular approaches with inorganic crystalline systems provides a powerful route for reproducible and scalable quantum materials suitable for qubit applications.

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  6. null (Ed.)