相关论文: Thermodynamic sampling of materials using neutral-…
In recent years there has been significant debate on whether the edge type of graphene nanoflakes (GNF) or graphene quantum dots (GQD) are relevant for their electronic structure, thermal stability and optical properties. Using computer…
Refrigerators soak up heat energy from a low-temperature region and dump it into a higher temperature region using external work done on the system. Refrigerators are useful in cooling down a system to very low temperatures. In this letter,…
Vertical graphene nanosheets (VGNs) are the material of choice for next-generation electronic device applications. The growing demand for flexible devices in electronic industry brings in restriction on growth temperature of the material of…
We investigated the utility of free-standing graphene as a transparent sample carrier for imaging nanometer-sized objects by means of low-energy electron holography. The sample preparation for obtaining contamination-free graphene as well…
We have studied two interchange layer systems, (i) free standing partly hydrogenated graphene (graphone), and (ii) graphone on the Nickel (111) surface, to assess various density functional theory based computational schemes incorporating…
For carbon-based materials, in contrast to metal surfaces, the relationship between strain and reactivity is not yet established, even though there are literature reports on strained graphene. Knowledge of such relationships would be…
Despite decades of research, the ultimate goal of nanotechnology--top-down manipulation of individual atoms--has been directly achieved with only one technique: scanning probe microscopy. In this Review, we demonstrate that scanning…
Graphene and graphene-based materials exhibit exceptional optical and electrical properties with great promise for novel applications in light detection. However, several challenges prevent the full exploitation of these properties in…
Discovery of electron hydrodynamics in graphene system has opened a new scope of analytic calculations in condensed matter physics, which was traditionally well cultivated in science and engineering as a non-relativistic hydrodynamics and…
In this work, we first perform a systematic search for high-efficiency three-dimensional (3D) and two-dimensional (2D) thermoelectric materials by combining semiclassical transport techniques with density functional theory (DFT)…
Motivated by recent experiments in which specific thermal properties of complex many-body systems were successfully reproduced on a commercially available quantum annealer, we examine the extent to which quantum annealing hardware can…
Since the 1998 proposal to build a quantum computer using dopants in semiconductors as qubits, much progress has been achieved on semiconductors nano fabrication and control of charge and spins in single dopants. However, an important…
High-quality nitrogen-doped graphene on nickel is prepared by exploiting both the catalytic properties of nickel and the solubility of nitrogen atoms into its bulk. Following the standard chemical vapor deposition procedure, a previously…
We study graphene in a two-dimensional dynamical noncommutative space in the presence of a constant magnetic field. The model is solved using perturbation theory and to the second order of perturbation. The energy levels of the system are…
Nanostructured materials have emerged as an alternative to enhance the figure of merit (ZT) of thermoelectric (TE) devices. Graphene exhibits a high electrical conductivity (in-plane) that is necessary for a high ZT; however, this effect is…
The electronic structure of selected rare-earth atoms adsorbed on a free-standing graphene was investigated using methods beyond the conventional density functional theory (DFT+U, DFT+HIA and DFT+ED). The influence of the electron…
Graph neural networks (GNNs) have shown promise in learning the ground-state electronic properties of materials, subverting ab initio density functional theory (DFT) calculations when the underlying lattices can be represented as small…
We extend the FE-DMN method to fully coupled thermomechanical two-scale simulations of composite materials. In particular, every Gauss point of the macroscopic finite element model is equipped with a deep material network (DMN). Such a DMN…
Microscopic quantum theory of nonlinear stimulated scattering of 2D Dirac particles in doped graphene on Coulomb field of impurity ions at the presence of an external strong coherent electromagnetic radiation is developed. We consider high…
Large scale atomistic simulations using the reactive force field approach (ReaxFF) are implemented to investigate the thermomechanical properties of fluorinated graphene (FG). A new set of parameters for the reactive force field potential…