Related papers: Computational Synthesis of 2D Materials: A High-th…
The integration of high-k dielectrics with two-dimensional (2D) semiconductors is a critical step towards high-performance nanoelectronics, which however remains challenging due to high density of interface states and the damage to the…
Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…
One viable solution for continuous reduction in energy-per-operation is to rethink functionality to cope with uncertainty by adopting computational approaches that are inherently robust to uncertainty. It requires a novel look at data…
Two-dimensional (2D) materials and Transition Metal Dichalcogenides (TMD) in particular are at the forefront of nanotechnology. To tailor properties for engineering applications, alloying strategies used for bulk metals in the last century…
We present a high-accuracy procedure for electronic structure calculations of strongly correlated materials. To address limitations in current electronic structure methods, we employ density functional theory in combination with the…
Understanding heat transport in low-dimensional and nano-architectured materials remains a central challenge in nonequilibrium statistical physics due to persistent deviations from Fourier's law. These deviations are driven by…
A template-free process for the synthesis of nanocrystalline TiO2 hierarchical microstructures by reactive Pulsed Laser Deposition (PLD) is here presented. By a proper choice of deposition parameters a fine control over the morphology of…
Diffusion-based image generators can now produce high-quality and diverse samples, but their success has yet to fully translate to 3D generation: existing diffusion methods can either generate low-resolution but 3D consistent outputs, or…
The large-scale search for high-performing candidate 2D materials is limited to calculating a few simple descriptors, usually with first-principles density functional theory calculations. In this work, we alleviate this issue by extending…
Heterostructures composed of two-dimensional (2D) materials are already opening many new possibilities in such fields of technology as electronics and magnonics, but far more could be achieved if the number and diversity of 2D materials is…
Integrating epitaxial BaTiO$_3$ (BTO) with Si is essential for leveraging its ferroelectric, piezoelectric, and nonlinear optical properties in microelectronics. Recently, heterogeneous integration approaches that involve growth of BTO on…
In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT)…
Designer heterostructures can now be assembled layer-by-layer with unmatched precision thanks to the recently developed deterministic placement methods to transfer two-dimensional (2D) materials. This possibility constitutes the birth of a…
Smart manufacturing requires on-device intelligence that meets strict latency and energy budgets. HyperDimensional Computing (HDC) offers a lightweight alternative by encoding data as high-dimensional hypervectors and computing with simple…
Semiconductor research has shifted towards exploring two-dimensional (2D) materials as candidates for next-generation electronic devices due to the limitations of existing silicon technology. Transition Metal Dichalcogenides (TMDCs) stand…
Selecting materials for hybrid cathodes for batteries, which combine intercalation and conversion materials, has gained interest due to their unique synergistic properties, which are not achievable by homogeneous materials. Here, we present…
Oxide heterostructures represent a unique playground for triggering the emergence of novel electronic states and for implementing new device concepts. The discovery of 2D conductivity at the $LaAlO_3/SrTiO_3$ interface has been linking for…
Clean hydrogen production through efficient and cost-effective electrochemical water splitting is highly promising to meeting future global energy demands. The design of Earth-abundant materials with both high activity for hydrogen…
HDSDP is a numerical software solving the semidefinite programming problems. The main framework of HDSDP resembles the dual-scaling interior point solver DSDP [BY2008] and several new features, including a dual method based on the…
In materials science, selecting the right synthesis technique for specific compounds is one of the most important steps. High-pressure conditions have a significant effect on the crystal growth processes, leading to the creation of unique…