Related papers: Mechanical Properties of MoS2/Graphene Heterostruc…
The ideal strength of monolayer materials possessing semimetallic, semiconducting, and insulating ground states is computed using density functional theory. Here we show that, as in graphene, a soft mode occurs at the K-point in BN,…
Layered transition-metal dichalcogenides have emerged as exciting material systems with atomically thin geometries and unique electronic properties. Pressure is a powerful tool for continuously tuning their crystal and electronic structures…
Understanding the effect of electric fields on the physical and chemical properties of two-dimensional (2D) nanostructures is instrumental in the design of novel electronic and optoelectronic devices. Several of those properties are…
The Raman spectrum of monolayer (ML) MoS$_2$ is remarkably affected by the interaction with metals. In this work we studied ML-MoS$_2$ supported by the Ag(111) and Ag(110) surfaces by using a combined experimental and theoretical approach.…
Herein, we performed first principle calculation and classical molecular dynamics simulation to study structural optimization, band structure, and mechanical properties of differently stacked multilayer silicene. Several local energy minima…
In the present work, a method for the study of the structural deformations of two dimensional planar structures under uniaxial strain is presented. The method is based on molecular mechanics using the original stick and spiral model and a…
In this letter, we highlight the enhanced functionalization of the electronic and optical properties in the hybrid heterojunction of 1D Tellurene with 2D monolayer of Graphene and MoS2 in both lateral and vertical geometries, having…
Graphene-metal nanoparticle hybrid materials potentially display not only the unique properties of metal nanoparticles and those of graphene, but also additional novel properties due to the interaction between graphene and nanoparticles.…
Squeezing bubbles and impurities out of interlayer spaces by applying force through a few-layer graphene capping layer leads to van der Waals heterostructures with ultra-flat structure free from random electrostatic potential arising from…
Vertical graphene heterostructures have been introduced as an alternative architecture for electronic devices by using quantum tunneling. Here, we present that the current on/off ratio of vertical graphene field-effect transistors is…
Interfacial ferroelectricity emerges in heterostructures consisting of nonpolar van der Waals (vdW) layers, greatly expanding the scope of two dimensional ferroelectrics. In particular, the unconventional moire ferroelectricity observed in…
The wettability of monolayer and multilayer graphene remains a topic of longstanding debate. Here, we combined first-principles molecular dynamics simulations accelerated with the atomic cluster expansion machine learning interatomic…
We explore the adsorption of MoS2 on a range of metal substrates by means of first-principles density functional theory calculations. Including van der Waals forces in the density functional is essential to capture the interaction between…
Atomically thin two dimensional (2D) layered materials have emerged as a new class of material for nanoelectromechanical systems (NEMS) due to their extraordinary mechanical properties and ultralow mass density. Among them, graphene has…
Graphene has become in last decades a paradigmatic example of two-dimensional and so-called van-der-Waals layered materials, showing large anisotropy in their physical properties. Here we study the elastic properties and mechanical…
The two-dimensional (2D) layered semiconductors such as MoS2 have attracted tremendous interest as a new class of electronic materials. However, there is considerable challenge in making reliable contacts to these atomically thin materials.…
When semiconducting transition metal dichalcogenides heterostructures are stacked the twist angle and lattice mismatch leads to a periodic moir\'e potential. As the angle between the layers changes, so do the electronic properties. As the…
MoS2 is one of the important members of transition metal dichalogenides which is emerging as a potential 2D atomically thin layered material for low power electronic and opto-electronic applications. However, for MoS2 a critical fundamental…
We present exemplary results of extensive studies of mechanical, electronic and transport properties of covalent functionalization of graphene monolayers (GML) with -NH2. We report new results of ab initio studies of covalent…
As most materials available in macroscopic quantities, graphene appears in a polycrystalline form and thus contains grain boundaries. In the present work, the effect of uniaxial strain on the electronic transport properties through graphene…