Related papers: Database Construction for Two-Dimensional Material…
Self-assembly in the laboratory can now yield `information-rich' nanostructures in which each component is of a distinct type and has a defined spatial position. Ensuring the thermodynamic stability of such structures requires…
Two-dimensional (2D) materials exhibit a wide range of electronic properties that make them promising candidates for next-generation nanoelectronic devices. Accurate prediction of their quantum transport behavior is therefore of both…
Grain boundary roughness can affect electronic and mechanical properties of two-dimensional materials. This roughness depends crucially on the growth process by which the two-dimensional material is formed. To investigate the key mechanisms…
We create synthetic biometric databases to study general, fundamental, biometric principles. First, we check the validity of the synthetic database design by comparing it to real data in terms of biometric performance. The real data used…
The conditions whereby epitaxy is achieved are commonly believed to be mostly governed by misfit strain. We report on a systematic investigation of growth and interface structure of single crystalline tungsten thin films on two different…
Recent 3D-based manipulation methods either directly predict the grasp pose using 3D neural networks, or solve the grasp pose using similar objects retrieved from shape databases. However, the former faces generalizability challenges when…
Atomically thin 2-dimensional heterostructures are a promising, novel class of materials with groundbreaking properties. The possiblity of choosing the many constituent components and their proportions allows optimizing these materials to…
Interfacial reconstruction between two-dimensional (2D) materials and metal substrates fundamentally governs heterostructure properties, yet conventional flat substrates fail to capture the continuous crystallographic landscape. Here, we…
Thin film processing by means of sputter deposition inherently depends on the interaction of energetic particles with a target surface and the subsequent particle transport. The length and time scales of the underlying physical phenomena…
Computational prediction of stable crystal structures has a profound impact on the large-scale discovery of novel functional materials. However, predicting the crystal structure solely from a material's composition or formula is a promising…
We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…
Understanding excitonic effects in two-dimensional (2D) materials is critical for advancing their potential in next-generation electronic and photonic devices. In this study, we introduce a machine learning (ML)-based framework to predict…
Two-dimensional and layered materials, such as graphene, have emerged in recent years for their potential use in several applications in technology, for example in electronics, bioelectronics, optoelectronics and related fields.…
Microstructure reconstruction, a major component of inverse computational materials engineering, is currently advancing at an unprecedented rate. While various training-based and training-free approaches are developed, the majority of…
We provide a first-principles modeling of the beta-Ga2O3/3C-SiC interface that takes into account the reconstructions occurring at the 3C-SiC (001) surface by oxidation, aiming to mimic the actual deposition process under the best…
Phononic properties are commonly studied by calculating force constants using the density functional theory (DFT) simulations. Although DFT simulations offer accurate estimations of phonon dispersion relations or thermal properties, but for…
We examine emergent properties of 2D supramolecular networks, using enumeration of configurations formed by interacting dominoes on square lattices as a simple model system. Possible ground states are identified using a convex hull…
Physical and chemical properties of 2D material are highly sensitive to its structures whose regularity are seldom investigated, here we proposed a simple mechanical model whose covalent bonds are connected by angle springs, with which we…
The more-than-6000 2D materials predicted thus far provide a huge combinatorial space for forming functional heterostructures with bulk materials, with potential applications in nanoelectronics, sensing, and energy conversion. In this work,…
Realistic microscale domains are an essential step towards making modern multiscale simulations more applicable to computational materials engineering. For this purpose, 3D computed tomography scans can be very expensive or technically…