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A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
Molecular beam epitaxy offers an exciting avenue for investigating the behavior of topological semimetal Cd3As2, by providing routes for doping, alloying, strain engineering, and heterostructure formation. To date, however, minimal…
We use computer simulation to study the layer-by-layer growth of particle structures in a lattice gas, taking the number of incorporated vacancies as a measure of the quality of the grown structure. By exploiting a dynamic scaling relation…
A machine-learned interatomic potential (MLIP) for multilayer MoS2 was developed using the ultra-fast force field (UF3) framework. The UF3 MLIP reproduces key properties in strong agreement with DFT including lattice constants, interlayer…
Materials synthesis platforms that are designed for autonomous experimentation are capable of collecting multimodal diagnostic data that can be utilized for feedback to optimize material properties. Pulsed laser deposition (PLD) is emerging…
Precise control over thin film morphology is critical for optimizing material properties across diverse technological applications, as the growth mode (whether 2D layer-by-layer or 3D island formation)determines key functional properties…
CVD growth is capable of producing multiple single crystal islands of atomically thin TMDs over large area substrates, with potential control of their morphology, lateral size, and epitaxial alignment to substrates with hexagonal symmetry.…
In this letter we propose a new methodology for crystal structure prediction, which is based on the evolutionary algorithm USPEX and the machine-learning interatomic potentials actively learning on-the-fly. Our methodology allows for an…
This paper proposes a novel multi-carrier modulation framework for high-mobility communication scenarios. Our key idea lies in spreading data symbols across the delay-Doppler (DD) domain through orthogonal chirp-Zak transform (CZT). To…
Two dimensional (2D) transition-metal dichalcogenide (TMD) based semiconductors have generated intense recent interest due to their novel optical and electronic properties, and potential for applications. In this work, we characterize the…
Advanced hydrogen lithography techniques and low-temperature epitaxial overgrowth enable patterning of highly phosphorus-doped silicon (Si:P) monolayers (ML) with atomic precision. This approach to device fabrication has made Si:P monolayer…
Electromagnetic multipole expansion theory underpins nanoscale light-matter interactions, particularly within subwavelength meta-atoms, paving the way for diverse and captivating optical phenomena. While conventionally brute force…
Defects such as voids are observed at multiple length scales of an additively manufactured composite material. Modeling such defects and their multiscale interaction is crucial for the materials performance prediction. In this work, we…
Studying the atomic structure of intrinsic defects in two-dimensional transition metal dichalcogenides is difficult since they damage quickly under the intense electron irradiation in transmission electron microscopy (TEM). However, this…
Photonic device development (PDD) has achieved remarkable success in designing and implementing new devices for controlling light across various wavelengths, scales, and applications, including telecommunications, imaging, sensing, and…
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying on greenhouse gases. Plastic…
The discovery and study of new material systems rely on molecular simulations that often come with significant computational expense. We propose MDDM, a Molecular Dynamics Diffusion Model, which is capable of predicting a valid output…
Transition metal dichalcogenides exhibit a wide range of semiconducting, metallic, correlated, and topological electronic states that arise from strong coupling between lattice structure, dimensionality, and electronic degrees of freedom.…
Directed Energy Deposition (DED) offers significant potential for manufacturing complex and multi-material parts. However, internal defects such as porosity and cracks can compromise mechanical properties and overall performance. This study…
Structural moir\'e superstructures arising from two competing lattices may lead to unexpected electronic behavior, such as superconductivity or Mottness. Most investigated moir\'e heterostructures are based on van der Waals (vdW) materials,…