相关论文: Calculating the free energy of 2D materials on sub…

Very recently we developed an efficient method to calculate the free energy of 2D materials on substrates and achieved high calculation precision for graphene or $\gamma$-graphyne on copper substrates. In the present work, the method was…

The structure and electrical properties of a two-dimensional (2D) sheet of silicon on a graphene substrate are studied using first-principles calculations. A new corrugated rectangular structure of silicon is proposed to be the most…

X-ray photoelectron spectroscopy (XPS) combined with first principles modeling is a powerful tool for determining the chemical composition and electronic structure of novel materials. Of these, graphene is an especially important model…

Thermal properties of graphene monolayers are studied by path-integral molecular dynamics (PIMD) simulations, which take into account the quantization of vibrational modes in the crystalline membrane, and allow one to consider anharmonic…

The interaction between graphene and metals represents an important issue for the large-area preparation of graphene, graphene transfer and the contact quality in graphene devices. We demonstrate a simple method for estimating and…

We propose a numerical technique to compute the equilibrium free energy of glasses that cannot be prepared quasi-reversibly. For such systems, standard techniques for estimating the free energy by extrapolation, cannot be used. Instead, we…

In multilayer graphene, the stacking order of the layers plays a crucial role in the electronic properties and the manifestation of superconductivity. By applying shear stress, it is possible to induce sliding between different layers,…

We investigate the melting phenomena of pristine, free-standing infinite and finite size graphene sheets via molecular dynamics simulation using AIREBO potential as implemented in the LAMMPS package. In our simulations, the temperature of…

Graphene is one of the most researched two dimensional (2D) material due to its unique combination of mechanical, thermal and electrical properties. Special 2D structure of graphene enables it to exhibit a wide range of peculiar material…

We present an approach to the melting of graphene based on nucleation theory for a first order phase transition from the 2D solid to the 3D liquid via an intermediate quasi-2D liquid. The applicability of nucleation theory, supported by the…

Motivated by recent experiments [1-3] we calculate the thermopower of graphene incorporating the energy dependence of various transport scattering times. We find that scattering by screened charged impurities gives a reasonable explanation…

Using atomistic simulations we determine the roughness and the thermal properties of a suspended graphane sheet. As compared to graphene we found that hydrogenated graphene has: 1) a larger thermal contraction, 2) the roughness exponent at…

We report experimentally and theoretically the behavior of freestanding graphene subject to bombardment of energetic ions, investigating the ability of large-scale patterning of freestanding graphene with nanometer sized features by focused…

The understanding of the structural and thermal properties of membranes, low-dimensional flexible systems in a space of higher dimension, is pursued in many fields from string theory to chemistry and biology. The case of a two-dimensional…

Sorbent materials, such as graphene-based systems coated with Cr, are being investigated as potential hydrogen storage materials. Graphene, a 2D material with a high surface-to-volume ratio, has been employed. A comparison is conducted…

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…

We calculate the entropy and the temperature dependent part of the free energy for a free standing plane plasma sheet and for the a free standing plane slab of finite thickness with dispersion described by the plasma model. In case the…

The substrate temperature required for synthesis of graphene in an arc discharge plasma was studied. It was shown that an increase of copper substrate temperature up to the melting point leads to an increase in the amount of graphene…

We describe a technique which allows a direct measurement of the relative Fermi energy in an electron system using a double layer structure, where graphene is one of the two layers. We illustrate this method by probing the Fermi energy as a…

Implementing new materials as alternative to silicon for application in photonic devices has been the center of attention in the scientific community. Two-Dimensional (2D) materials have shown a great capacity to be next alternative to…