相关论文: Engineering Point Defects in MoS2 for Tailored Mat…
Point defects affect material properties by altering electronic states and modifying local bonding environments. However, high-throughput first-principles simulations of point defects are costly due to large simulation cells and complex…
As a platform for optoelectronic devices based on exciton dynamics, monolayer transition metal dichalcogenides (TMDCs) are often placed near metal interfaces or inside planar cavities. While the radiative properties of point dipoles at…
For non-topological quantum materials, introducing defects can significantly alter their properties by modifying symmetry and generating a nonzero analytical index, thus transforming the material into a topological one. We present a method…
While the promise of clean and defect-free $\textrm{MoS}_{2}$ nanotubes as quantum electronic devices is obvious, ranging from strong spin-orbit interaction to intrinsic superconductivity, device fabrication still poses considerable…
Layer number-dependent band structures and symmetry are vital for the electrical and optical characteristics of two-dimensional (2D) transition metal dichalcogenides (TMDCs). Harvesting 2D TMDCs with tunable thickness and properties can be…
3D generative modeling is accelerating as the technology allowing the capture of geometric data is developing. However, the acquired data is often inconsistent, resulting in unregistered meshes or point clouds. Many generative learning…
Two-dimensional (2D) layered transition metal dichalcogenides (TMDs) have emerged as promising materials for electronic, optoelectronic, and valleytronic applications. Recent work suggests drastic changes of the band gap and exciton binding…
Engineering optical properties, such as luminescence purity and charge transfer, is crucial for harnessing the application potential of atomically thin transition metal dichalcogenides (TMDCs). While electrostatic gating is widely applied…
Low-dimensional materials have emerged as promising hosts for quantum emitters, whose emission typically arises from either strain-induced band bending or defect-induced two-level systems. Among these materials, transition metal…
Transition metal dichalcogenides (TMDs) represent a large family of high-quality 2D materials with attractive electronic, thermal, chemical, and mechanical properties. Chemical vapour deposition (CVD) technique is currently the most…
Atomically thin, single-crystalline transition metal dichalcogenides (TMDCs) grown via chemical vapor deposition (CVD) on sapphire substrates exhibit exceptional mechanical and electrical properties, positioning them as excellent channel…
Transition metal dichalcogenides (TMDs) are a class of two-dimensional (2D) materials been widely studied for emerging electronic properties. In this work, we use computational simulations to examine the water adsorption on TMDs…
Transition metal dichalcogenides (TMDCs) have gained considerable attention because of their novel properties and great potential applications. The flakes of TMDCs not only have great light absorptions from visible to near infrared, but…
Deep generative models have proven useful for automatic design synthesis and design space exploration. However, they face three challenges when applied to engineering design: 1) generated designs lack diversity, 2) it is difficult to…
Recently, the successful synthesis of the pentagonal form of PdTe$_{2}$ monolayer (\emph{p}-PdTe$_{2}$) was reported [Liu~\emph{et al.}, Nature Materials \textbf{23}, 1339 (2024)]. In this work, we present an extensive first-principles…
Monolayers of transition metal dichalcogenides (TMdC) are promising candidates for realization of a new generation of optoelectronic devices. The optical properties of these two-dimensional materials, however, vary from flake to flake, or…
Using ab-initio calculations within the framework of Density Functional Theory (DFT), atomic structures and electronic properties of MoS2/HfO2 interface are investigated. The impact of interfacial oxygen concentration on the MoS2/HfO2…
Foundational Machine Learning Potentials can resolve the accuracy and transferability limitations of classical force fields. They enable microscopic insights into material behavior through Molecular Dynamics simulations, which can crucially…
We present a novel, physically-based morphing technique for elastic shapes, leveraging the differentiable material point method (MPM) with space-time control through per-particle deformation gradients to accommodate complex topology…
Two-dimensional materials (2DM) and their derived heterostructures have electrical and optical properties that are widely tunable via several approaches, most notably electrostatic gating and interfacial engineering such as twisting. While…