相关论文: Computational Design of Moir\'e Assemblies Aided b…

Moir\'e superlattices - periodic orbital overlaps and lattice-reconstruction between sites of high atomic registry in vertically-stacked 2D layered materials - are quantum-active interfaces where non-trivial quantum phases on novel…

Artificial intelligence (AI) is rapidly emerging as an enabling tool for solving various complex materials design problems. This paper aims to review recent advances in AI-driven materials-by-design and their applications to energetic…

The field of two-dimensional (2D) materials has grown dramatically in the last two decades. 2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean energy, and quantum computation applications. These…

Two-dimensional (2D) materials have received considerable attention as possible electrodes in Li-ion batteries (LIBs), although a deeper understanding of the Li adsorption behavior as well as broad screening of the materials space is still…

Moir\'e patterns, typically formed by overlaying two layers of two-dimensional materials, exhibit an effective long-range periodicity that depends on the short-range periodicity of each layer and their spatial misalignment. Here, we study…

Two-dimensional (2D) materials are among the most studied ones nowadays, because of their unique properties. These materials are made of, single- or few atom-thick layers assembled by van der Waals forces, hence allowing a variety of…

One of the main goals and challenges of materials discovery is to find the best candidates for each interest property or application. Machine learning rises in this context to efficiently optimize this search, exploring the immense…

The atomic structure at the interface between two-dimensional (2D) and three-dimensional (3D) materials influences properties such as contact resistance, photo-response, and high-frequency electrical performance. Moir\'e engineering is yet…

The introduction of a twist between two layers of two-dimensional materials has opened up a new and exciting field of research known as twistronics. In these systems, the phonon dispersions show significant renormalization and enhanced…

We study the origin of layer dependence in band structures of two-dimensional materials. We find that the layer dependence, at the density functional theory (DFT) level, is a result of quantum confinement and the non-linearity of the…

Synthetic polymers are versatile and widely used materials. Similar to small organic molecules, a large chemical space of such materials is hypothetically accessible. Computational property prediction and virtual screening can accelerate…

Designing new 2D systems with tunable properties is an important subject for science and technology. Starting from graphene, we developed an algorithm to systematically generate 2D carbon crystals belonging to the family of graphdiynes…

Two-dimensional materials can be combined by placing individual layers on top of each other, so that they are bound only by their van der Waals interaction. The sequence of layers can be chosen arbitrarily, enabling an essentially…

Common two-dimensional (2D) materials have a layered 3D structure with covalently bonded, atomically thin layers held together by weak van der Waals forces. However, in a recent transmission electron microscopy experiment, atomically thin…

Two-dimensional (2D) materials have showed widespread applications in energy storage and conversion owning to their unique physicochemical, and electronic properties. Most of the valuable information for the materials, such as their…

Two-dimensional (2D) materials are among the most promising candidates for beyond-silicon electronic, optoelectronic and quantum computing applications. Recently, their recognized importance sparked a push to discover and characterize novel…

Two-dimensional (2D) materials for their versatile band structures and strictly 2D nature have attracted considerable attention over the past decade. Graphene is a robust material for spintronics owing to its weak spin-orbit and hyperfine…

Recent advancements in artificial intelligence (AI)-based design strategies for metamaterials have revolutionized the creation of customizable architectures spanning nano- to macro-scale dimensions, achieving unprecedented mechanical…

Two-dimensional (2D) materials combine many fascinating properties that make them more interesting than their three-dimensional counterparts for a variety of applications. For example, 2D materials exhibit stronger electron-phonon and…

Heterogeneous materials, crucial in various engineering applications, exhibit complex multiscale behavior, which challenges the effectiveness of traditional computational methods. In this work, we introduce the Micromechanics Transformer…