Photo-Induced Plasmonic Light Harvesting Dynamics and Chemical Transformations Monitored Via Picosecond Time-Resolved Ambient-Pressure X-ray Photoelectron Spectroscopy (TRAPXPS)*

mudiyanselage, Sahan Neelakanni; Donnellan, Zachery; Hoffmann, Lars; Ghosh, Soumyadeep; Qian, Jin; Jamnuch, Sasawat; Pascal, Tod A.; Roth, Friedrich; Eberhardt, W.; Geßner, Oliver

doi:10.26226/m.646635f44d8a9d0012931fef

2023

DOI: 10.26226/m.646635f44d8a9d0012931fef

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Photo-Induced Plasmonic Light Harvesting Dynamics and Chemical Transformations Monitored Via Picosecond Time-Resolved Ambient-Pressure X-ray Photoelectron Spectroscopy (TRAPXPS)*

Sahan Neelakanni mudiyanselage¹,

Zachery Donnellan²,

Lars Hoffmann³

et al.

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2024

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Photoinduced Electron–Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

Xu,

Weinberg,

Okyay

et al. 2024

J. Am. Chem. Soc.

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The recently synthesized monolayer fullerene network in a quasi-hexagonal phase (qHP-C 60 ) exhibits superior electron mobility and optoelectronic properties compared to molecular fullerene (C 60 ), making it highly promising for a variety of applications. However, the microscopic carrier dynamics of qHP-C 60 remain unclear, particularly in realistic environments, which are of significant importance for applications in optoelectronic devices. Unfortunately, traditional ab initio methods are prohibitive for capturing the real-time carrier dynamics of such large systems due to their high computational cost. In this work, we present the first real-time electron−nuclear dynamics study of qHP-C 60 using velocity-gauge density functional tight binding, which enables us to perform several picoseconds of excited-state electron−nuclear dynamics simulations for nanoscale systems with periodic boundary conditions. When applied to C 60 , qHP-C 60 , and their solvated counterparts, we demonstrate that water/moisture significantly increases the electron−hole recombination time in C 60 but has little impact on qHP-C 60 . Our excited-state electron−nuclear dynamics calculations show that qHP-C 60 is extremely unique and enable exploration of time-resolved dynamics for understanding excited-state processes of large systems in complex, solvated environments.

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Photoinduced Electron–Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

Xu,

Weinberg,

Okyay

et al. 2024

J. Am. Chem. Soc.

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Photo-Induced Plasmonic Light Harvesting Dynamics and Chemical Transformations Monitored Via Picosecond Time-Resolved Ambient-Pressure X-ray Photoelectron Spectroscopy (TRAPXPS)*

Cited by 1 publication

References 0 publications

Photoinduced Electron–Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

Photoinduced Electron–Nuclear Dynamics of Fullerene and Its Monolayer Networks in Solvated Environments

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