Related papers: Tailoring Charge-Transfer at Metal-Organic Interfa…
Metal-organic molecular adsorbates on metallic surfaces offer the potential to both generate materials for future (spin-)electronics applications as well as a better fundamental understanding of molecule-substrate interaction, provided that…
Using spin-assisted ab-initio random structure searches, we explore an exhaustive quantum phase diagram of archetypal interfaced Mott insulators, i.e. lanthanum-iron and lanthanum-titanium oxides. In particular, we report that the charge…
Virtually all organic (opto)electronic devices rely on organic/inorganic interfaces with specific properties. These properties are, in turn, inextricably linked to the interface structure. Therefore, a change in structure can introduce a…
We apply high-throughput DFT calculations and symbolic regression to hybrid inorganic/organic interfaces with the intent to extract physically meaningful correlations between the adsorption-induced work function modifications and the…
Heterostructures composed of transition metal dichalcogenides (TMDCs) and organic molecules have been extensively explored for optoelectronic devices. To maximize their application potential, it is essential to investigate the electronic…
The energy level alignment at organic/inorganic (o/i) semiconductor interfaces is crucial for any light-emitting or -harvesting functionality. Essential is the access to both occupied and unoccupied electronic states directly at the…
A number of electronic devices involve metal/oxide interfaces in their structure where the oxide layer plays the role of electrical insulator. As the downscaling of devices continues, the oxide thickness can spread over only a few atomic…
The realization of ambient-pressure superconductivity in La$_3$Ni$_2$O$_7$ thin films raises a fundamental question: is the metallic ground state driven by lattice strain or interfacial charge reconstruction? Using fully self-consistent…
In recent years, charge transport in metal-organic frameworks (MOFs) has shifted into the focus of scientific research. In this context, systems with efficient through-space charge transport pathways resulting from pi-stacked conjugated…
The interface between a heavy electron coherent metallic phase and an incoherent normal metal phase is discussed. The Fermi momentum mismatch between the two phases causes the carriers to scatter at the interface. The interface conductance…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Thin organic films and two-dimensional (2D) molecular assemblies on solid surfaces yield the potential for applications in molecular electronics, optoelectronics, catalysis, and sensing. These applications rely on the intrinsic electronic…
Thin films of transition metal oxides open up a gateway to nanoscale electronic devices beyond silicon characterized by novel electronic functionalities. While such films are commonly prepared in an oxygen atmosphere, they are typically…
Emergent magnetic states at oxide interfaces arise from the interplay of charge transfer, orbital reconstruction, and dimensional confinement, offering a route to engineered correlated-electron behavior in nanoscale spintronic materials.…
Metal-organic frameworks (MOFs) symbolize the particular class of hybrid crystalline, nano-porous materials made of either discrete metal ions or clusters with organic linkers. Past studies on MOFs-based materials largely focused on…
The soft character of organic materials leads to strong coupling between molecular nuclear and electronic dynamics. This coupling opens the way to control charge transport in organic electronic devices by inducing molecular vibrational…
One promising route toward encoding information is to utilize the two stable electronic states of a spin crossover molecule. However, while this property is clearly manifested in transport across single molecule junctions, evidence linking…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
Metal-organic frameworks (MOFs) are a specific class of hybrid, crystalline, nano-porous materials made of metal-ion-based nodes and organic linkers. Most of the studies on MOFs largely focused on porosity, chemical and structural…
The thesis focuses on study of optical and photovoltaic properties of iso-type and aniso-type heterostructures based on photosensitive layers of organic semiconductors. The primary attention has been paid on determination of optimal…