Johannes Lischner
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View article: Optical and electrical probing of plasmonic metal-molecule interactions
Optical and electrical probing of plasmonic metal-molecule interactions Open
Plasmonic nanostructures enable efficient light-to-energy conversion by concentrating optical energy into nanoscale volumes. A key mechanism in this process is chemical interface damping (CID), where surface plasmons are damped by adsorbed…
View article: Modelling stacking disorder in graphite
Modelling stacking disorder in graphite Open
Graphite is a layered material with applications in nuclear reactors, electronics, and batteries. As a consequence of the weak van der Waals interactions between the layers, their stacking arrangement is often disordered which in turn affe…
View article: Exploring Charge Density Waves in two-dimensional NbSe2 with Machine Learning
Exploring Charge Density Waves in two-dimensional NbSe2 with Machine Learning Open
Niobium diselenide (NbSe$_2$) has garnered significant attention due to the coexistence of superconductivity and charge density waves (CDWs) down to the monolayer limit. However, realistic modeling of CDWs-capturing effects such as layer n…
View article: Aspect Ratio Controls Hot-Carrier Generation in Gold Nanobricks
Aspect Ratio Controls Hot-Carrier Generation in Gold Nanobricks Open
Energetic or "hot" electrons and holes generated from the decay of localized surface plasmons in metallic nanoparticles have great potential for applications in photocatalysis, photovoltaics, and sensing. Here, we study the generation of h…
View article: Atomistic Theory of Plasmon-Induced Hot-carriers in Al Nanoparticles
Atomistic Theory of Plasmon-Induced Hot-carriers in Al Nanoparticles Open
Hot electrons and holes generated from the decay of localized surface plasmons (LSPs) in aluminum nanostructures have significant potential for applications in photocatalysis, photodetection and other optoelectronic devices. Here, we prese…
View article: Aspect ratio controls hot-carrier generation in gold nanobricks
Aspect ratio controls hot-carrier generation in gold nanobricks Open
Energetic or "hot" electrons and holes generated from the decay of localized surface plasmons in metallic nanoparticles have great potential for applications in photocatalysis, photovoltaics, and sensing. Here, we study the generation of h…
View article: Coexisting Charge Density Waves in Twisted Bilayer NbSe<sub>2</sub>
Coexisting Charge Density Waves in Twisted Bilayer NbSe<sub>2</sub> Open
Twisted bilayers of 2D materials have emerged as a tunable platform for studying broken symmetry phases. While most interest has been focused toward emergent states in systems whose constituent monolayers do not feature broken symmetry sta…
View article: Hot carriers from intra- and interband transitions in gold-silver alloy nanoparticles
Hot carriers from intra- and interband transitions in gold-silver alloy nanoparticles Open
Hot electrons and holes generated from the decay of localised surface plasmons in metallic nanoparticles can be harnessed for applications in solar energy conversion and sensing. In this paper, we study the generation of hot carriers in la…
View article: Anomalous Interlayer Exciton Diffusion in WS <sub>2</sub> /WSe <sub>2</sub> Moiré Heterostructure
Anomalous Interlayer Exciton Diffusion in WS <sub>2</sub> /WSe <sub>2</sub> Moiré Heterostructure Open
Stacking van der Waals crystals allows for the on-demand creation of a periodic potential landscape to tailor the transport of quasiparticle excitations. We investigate the diffusion of photoexcited electron-hole pairs, or excitons, at the…
View article: Atomistic theory of twist-angle dependent intralayer and interlayer exciton properties in twisted bilayer materials
Atomistic theory of twist-angle dependent intralayer and interlayer exciton properties in twisted bilayer materials Open
Twisted bilayers of two-dimensional (2D) materials have emerged as a highly tunable platform to study and engineer properties of excitons. However, the atomistic description of these properties has remained a significant challenge as a con…
View article: Coexisting charge density waves in twisted bilayer NbSe2
Coexisting charge density waves in twisted bilayer NbSe2 Open
Twisted bilayers of two-dimensional materials have emerged as a highly tunable platform for studying broken symmetry phases. While most interest has been focused on emergent states in systems whose constituent monolayers do not feature bro…
View article: One-Dimensional Magnetic Conduction Channels across Zigzag Graphene Nanoribbon/Hexagonal Boron Nitride Heterojunctions
One-Dimensional Magnetic Conduction Channels across Zigzag Graphene Nanoribbon/Hexagonal Boron Nitride Heterojunctions Open
We examine the electronic structure of recently fabricated in-plane heterojunctions of zigzag graphene nanoribbons embedded in hexagonal boron nitride. We focus on hitherto unexplored interface configurations in which both edges of the nan…
View article: Effect of crystal facets in plasmonic catalysis
Effect of crystal facets in plasmonic catalysis Open
While the role of crystal facets is well known in traditional heterogeneous catalysis, this effect has not yet been thoroughly studied in plasmon-assisted catalysis, where attention has primarily focused on plasmon-derived mechanisms. Here…
View article: Hot Carriers from Intra- and Interband Transitions in Gold-Silver Alloy Nanoparticles
Hot Carriers from Intra- and Interband Transitions in Gold-Silver Alloy Nanoparticles Open
Hot electrons and holes generated from the decay of localized surface plasmons in metallic nanoparticles can be harnessed for applications in solar energy conversion and sensing. In this paper, we study the generation of hot carriers in la…
View article: The interplay of field-tunable strongly correlated states in a multi-orbital moiré system
The interplay of field-tunable strongly correlated states in a multi-orbital moiré system Open
The interplay of charge, spin, lattice and orbital degrees of freedom leads to a variety of emergent phenomena in strongly correlated systems. In transition-metal-dichalcogenide-based moiré heterostructures, recent observations of correlat…
View article: Breakdown of phonon band theory in MgO
Breakdown of phonon band theory in MgO Open
We present a series of detailed images of the distribution of kinetic energy among frequencies and wave vectors in the bulk of an MgO crystal as it is heated slowly until it melts. These spectra, which are Fourier transforms of mass-weight…
View article: Atomistic Theory of Hot-Carrier Relaxation in Large Plasmonic Nanoparticles
Atomistic Theory of Hot-Carrier Relaxation in Large Plasmonic Nanoparticles Open
Recently, there has been significant interest in harnessing hot-carriers generated from the decay of localized surface plasmons in metallic nanoparticles for applications in photocatalysis, photovoltaics, and sensing. In this work, we deve…
View article: Optical properties of charged defects in monolayer MoS<sub>2</sub>
Optical properties of charged defects in monolayer MoS<sub>2</sub> Open
We present theoretical calculations of the optical spectrum of monolayer MoS 2 with a charged defect. In particular, we solve the Bethe–Salpeter equation based on an atomistic tight-binding model of the MoS 2 electronic structure which all…
View article: Crystal Facet Effect in Plasmonic Catalysis
Crystal Facet Effect in Plasmonic Catalysis Open
In the realm of plasmonic catalytic systems, much attention has been devoted to the plasmon-derived mechanisms, yet the influence of nanoparticles' crystal facets in this type of processes has been sparsely investigated. In this work, we s…
View article: Accelerating GW calculations through machine-learned dielectric matrices
Accelerating GW calculations through machine-learned dielectric matrices Open
The GW approach produces highly accurate quasiparticle energies, but its application to large systems is computationally challenging due to the difficulty in computing the inverse dielectric matrix. To address this challenge, we develop a …
View article: Theory of Hot-Carrier Generation in Bimetallic Plasmonic Catalysts
Theory of Hot-Carrier Generation in Bimetallic Plasmonic Catalysts Open
Bimetallic nanoreactors in which a plasmonic metal is used to funnel solar energy toward a catalytic metal have recently been studied experimentally, but a detailed theoretical understanding of these systems is lacking. Here, we present th…
View article: Valley-polarized Exitonic Mott Insulator in WS2/WSe2 Moiré Superlattice
Valley-polarized Exitonic Mott Insulator in WS2/WSe2 Moiré Superlattice Open
Strongly enhanced electron-electron interaction in semiconducting moiré superlattices formed by transition metal dichalcogenides (TMDCs) heterobilayers has led to a plethora of intriguing fermionic correlated states. Meanwhile, interlayer …
View article: Short Versus Long Range Exchange Interactions in Twisted Bilayer Graphene
Short Versus Long Range Exchange Interactions in Twisted Bilayer Graphene Open
This study discusses the effect of long‐range interactions within the self‐consistent Hartree‐Fock (HF) approximation in comparison to short‐range atomic Hubbard interactions on the band structure of twisted bilayer graphene (TBG) at charg…
View article: Atomistic theory of hot carrier relaxation in large plasmonic nanoparticles
Atomistic theory of hot carrier relaxation in large plasmonic nanoparticles Open
Recently, there has been significant interest in harnessing hot carriers generated from the decay of localized surface plasmons in metallic nanoparticles for applications in photocatalysis, photovoltaics and sensing. In this work, we prese…
View article: Breakdown of phonon band theory in MgO
Breakdown of phonon band theory in MgO Open
We present a series of detailed images of the distribution of kinetic energy among frequencies and wavevectors in the bulk of an MgO crystal as it is heated slowly until it melts. These spectra, which are Fourier transforms of mass-weighte…
View article: Effect of Coulomb impurities on the electronic structure of magic angle twisted bilayer graphene
Effect of Coulomb impurities on the electronic structure of magic angle twisted bilayer graphene Open
View article: Optical Properties of Charged Defects in Monolayer MoS$_2$
Optical Properties of Charged Defects in Monolayer MoS$_2$ Open
We present theoretical calculations of the optical spectrum of monolayer MoS$_2$ with a charged defect. In particular, we solve the Bethe-Salpeter equation based on an atomistic tight-binding model of the MoS$_2$ electronic structure which…
View article: Correlating Tomographic Chemical Inhomogeneity and Low Energy Electronic Structure in Layered Quantum Materials
Correlating Tomographic Chemical Inhomogeneity and Low Energy Electronic Structure in Layered Quantum Materials Open
Photoemission spectroscopy (PES) is a suite of experimental tools to learn about the electronic and chemical structure of materials and surfaces. Normally implemented in a surface-sensitive manner, the research performed under this grant f…
View article: Imaging Field‐Driven Melting of a Molecular Solid at the Atomic Scale
Imaging Field‐Driven Melting of a Molecular Solid at the Atomic Scale Open
Solid–liquid phase transitions are basic physical processes, but atomically resolved microscopy has yet to capture their full dynamics. A new technique is developed for controlling the melting and freezing of self‐assembled molecular struc…
View article: Optimizing Hot Electron Harvesting at Planar Metal–Semiconductor Interfaces with Titanium Oxynitride Thin Films
Optimizing Hot Electron Harvesting at Planar Metal–Semiconductor Interfaces with Titanium Oxynitride Thin Films Open
Understanding metal-semiconductor interfaces is critical to the advancement of photocatalysis and sub-bandgap solar energy harvesting where electrons in the metal can be excited by sub-bandgap photons and extracted into the semiconductor. …