Related papers: Substrate effects on charged defects in two-dimens…
Most properties of solid materials are defined by their internal electric field and charge density distributions which so far are difficult to measure with high spatial resolution. Especially for 2D materials, the atomic electric fields…
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…
Imperfections in the crystal structure, such as point defects, can strongly modify the optical and transport properties of materials. Here, we study the effect of point defects on the optical and DC conductivities of single layers of…
The density functional theory (DFT) is used in a study of point defects on both UN (001) surface and sub-surface layers. We compare results for slabs of different thicknesses (both perfect and containing nitrogen or uranium vacancies) with…
Two-dimensional (2D) materials and heterostructures exhibit unique physical properties, necessitating efficient and accurate characterization methods. Leveraging advancements in artificial intelligence, we introduce a deep learning-based…
Deep defects in silicon carbide (SiC) possess atom-like electronic, spin and optical properties, making them ideal for quantum-computing and -sensing applications. In these applications, deep defects are often placed within fabricated…
A key advantage of utilizing van der Waals materials as defect-hosting platforms for quantum applications is the controllable proximity of the defect to the surface or the substrate for improved light extraction, enhanced coupling with…
The macroscopic behaviors of materials are determined by interactions that occur at multiple lengths and time scales. Depending on the application, describing, predicting, and understanding these behaviors require models that rely on…
The electronic structure of two-dimensional (2D) semiconductors can be significantly altered by screening effects, either from free charge carriers in the material itself, or by environmental screening from the surrounding medium. The…
The properties of 2D materials are strongly influenced by their substrate, leading to a variety of "proximity effects" like screening, charge transfer, and hybridization. Surprisingly, there is a dearth of theoretical studies on these…
By performing high-throughput first-principles calculations combined with a semiempirical van der Waals dispersion correction, we have screened 74 direct- and 185 indirect-gap two dimensional (2D) nonmagnetic semiconductors from near 1000…
The physics of two-dimensional (2D) materials and heterostructures based on such crystals has been developing extremely fast. With new 2D materials, truly 2D physics has started to appear (e.g. absence of long-range order, 2D excitons,…
Understanding the interatomic bonding and electronic properties of two-dimensional (2D) materials is crucial for preparing high-performance 2D semiconductor materials. We have calculated the band structure, electronic properties, and…
This article explores the recent advancements in atomically thin two-dimensional transition metal dichalcogenides (2D TMDs) and their potential applications in various fields, including nanoelectronics, photonics, sensing, energy storage,…
Two-dimensional (2D) materials family with its many members and different properties has recently drawn great attention. Thanks to their atomic thickness and smooth surface, 2D materials can be constructed into heterostructures or…
The field of two-dimensional (2D) materials has expanded to multilayered systems where electronic, optical, and mechanical properties change-often dramatically-with stacking order, thickness, twist, and interlayer spacing [1-5]. For…
The evolution of local defects such as dislocations and cracks often determines the performance of engineering materials. For a proper description and understanding of these phenomena, one needs to descend to a very small scale, at which…
The inferior electrical contact to two-dimensional (2D) materials is a critical challenge for their application in post-silicon very large-scale integrated circuits. Electrical contacts were generally related to their resistive effect,…
The discovery of two-dimensional (2D) materials with tailored properties is critical to meet the increasing demands of high-performance applications across flexible electronics, optoelectronics, catalysis, and energy storage. However,…
Most of the 2D transition metal dichalcogenides (TMDC) are nonmagnetic in pristine form. However, 2D pristine VX2 (X=S, Se, Te) materials are found to be ferromagnetic. Using spin polarized density functional theory (DFT) calculations, we…