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Ca-intercalation has opened a way for superconductivity in graphene on SiC. However, the atomic and electronic structures being critical for superconductivity are still under discussion. We find the essential role of the interface between…
Conventional Coulomb engineering, through controlled manipulation of the environment, offers an effective route to tune the correlation properties of atomically thin van der Waals materials via static screening. Here we present tunable…
Semiconducting transition metal dichalcogenides (TMDs), such as MoSe$_2$ and WSe$_2$, exhibit unique optical and electronic properties. Vertical stacking of layers of one or more TMDs, to create heterostructures, has expanded the fields of…
Polycube structures provide parametric domains for all-hexahedral (all-hex) mesh generation and analysis-suitable volumetric spline construction in isogeometric analysis (IGA). Recent learning-based polycube pipelines have improved…
The rapid development of modern energy applications drives an urgent need to enhance the dielectric strength of energy storage dielectrics for higher power density. Interface design is a promising strategy to regulate the crucial charge…
Materials-by-design has been historically challenging due to complex process-microstructure-property relations. Conventional analytical or simulation-based approaches suffer from low accuracy or long computational time and poor…
Silicon-oxygen compounds are among the most important ones in the natural sciences, occurring as building blocks in minerals and being used in semiconductors and catalysis. Beyond the well known silicon dioxide, there are phases with…
A linear regression-based machine learned interatomic potential (MLIP) was developed for the silicon-carbon system. The MLIP was predominantly trained on structures discovered through a genetic algorithm, encompassing the entire…
The electronic properties of few-layer graphene grown on the carbon-face of silicon carbide (SiC) are found to be strongly dependent on the number of layers. The carrier mobility is larger in thicker graphene because substrate-related…
Nanoscale design of surfaces and interfaces is essential for modern technologies like organic LEDs, batteries, fuel cells, superlubricating surfaces, and heterogeneous catalysis. However, these systems often exhibit complex surface…
The optical properties of atomically thin transition metal dichalcogenide (TMDC) semiconductors are shaped by the emergence of correlated many-body complexes due to strong Coulomb interaction. Exceptional electron-hole exchange predestines…
Over the last two decades, scanning tunnelling microscopy (STM) has become one of the most important ways to investigate the structure of crystal surfaces. STM has helped achieve remarkable successes in surface science such as finding the…
Recent decades have witnessed the breakthroughs in utilizing electron beams as the smallest tools to tailor materials. Whereas, the manipulation of atoms in a controllable manner by the electron beams is a long-time challenge due to the…
This article provides an overview of the modeling of the effective thermomechanical properties of the multifunctional carbon nanotube (CNT) reinforced hybrid composites for advanced structural applications. The novel constructional feature…
The mechanical integrity of composite materials depends primarily on the interface strength and the defect density of the reinforcement which is the provider of enhanced strength and stiffness. In the case of graphene/ polymer…
High-quality quadrilateral mesh generation is a fundamental challenge in computer graphics. Traditional optimization-based methods are often constrained by the topological quality of input meshes and suffer from severe efficiency…
We investigate how external screening shapes excitons in two-dimensional (2d) semiconductors embedded in laterally structured dielectric environments. An atomic scale view of these elementary excitations is developed using models which…
Polymers are increasingly used in the transport sector due to their many advantages; lightness, corrosion resistance, ease to process... However, most of them have limited mechanical properties. To improve these latter, one of the solutions…
Enhancing light-matter coupling in two-dimensional (2D) semiconductors such as transition metal dichalcogenide monolayers remains a central challenge in nanophotonics due to their atomic thickness, which limits their interaction volume with…
Thin-film self-assembly of three-dimensional (3D) microsystems presents a compelling route to integrate complex functionalities into ultra-compact volumes, yet strategies for incorporating tunable ion-conducting elements remain limited.…