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Effects of Interlayer Coupling on Hot Carrier Dynamics in Graphene-derived van der Waals Heterostructures
Prineha Narang, Litao Zhao, Steven Claybrook +1
Graphene exhibits promise as a plasmonic material with high mode confinement that could enable efficient hot carrier extraction. We investigate the lifetimes and mean free paths of…
First-principles electrostatic potentials for reliable alignment at interfaces and defects
Ravishankar Sundararaman, Yuan Ping
Alignment of electrostatic potential between different atomic configurations is necessary for first-principles calculations of band offsets across interfaces and formation energies…
Evaluating continuum solvation models for the electrode-electrolyte interface: challenges and strategies for improvement
Ravishankar Sundararaman, Kathleen Schwarz
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computationa…
Experimental and ab initio ultrafast carrier dynamics in plasmonic nanoparticles
Ana M. Brown, Ravishankar Sundararaman, Prineha Narang +3
Ultrafast pump-probe measurements of plasmonic nanostructures probe the non-equilibrium behavior of excited carriers, which involves several competing effects obscured in typical e…
Plasmonic Hot Electron Transport Driven Site-Specific Surface-Chemistry with Nanoscale Spatial Resolution
Emiliano Cortés, Wei Xie, Javier Cambiasso +5
Nanoscale localization of electromagnetic fields near metallic nanostructures underpins the fundamentals and applications of plasmonics. The unavoidable energy loss from plasmon de…
Partial oxidation of Step-Bound Water Leads to Anomalous pH Effects on Metal Electrode Step-Edges
Kathleen Schwarz, Bingjun Xu, Yushan Yan +1
The design of better heterogeneous catalysts for applications such as fuel cells and electrolyzers requires a mechanistic understanding of electrocatalytic reactions and the depend…
Ab initio phonon coupling and optical response of hot electrons in plasmonic metals
Ana M. Brown, Ravishankar Sundararaman, Prineha Narang +2
Ultrafast laser measurements probe the non-equilibrium dynamics of excited electrons in metals with increasing temporal resolution. Electronic structure calculations can provide a…