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We have developed a symmetry-adapted modeling procedure for molecules and crystals. By using the completeness of multipoles to express spatial and time-reversal parity-specific anisotropic distributions, we can generate systematically the…
We extend the phase field crystal (PFC) framework to quantitative modeling of polycrystalline graphene. PFC modeling is a powerful multiscale method for finding the ground state configurations of large realistic samples that can be further…
In computational molecular and materials science, determining equilibrium structures is the crucial first step for accurate subsequent property calculations. However, the recent discovery of millions of new crystals and complex twisted…
Graphene outstanding properties created a huge interest in the condensed matter community and unprecedented fundings at the international scale in the hope of application developments. Recently, there have been several reports of incomplete…
With the technology of artificial defects creating, we can tune the band structure and transport properties of many two-dimensional (2D) layered materials. One prototype materials system is the antidoted graphene sheet, where periodical…
As a viable candidate for an all-carbon post-CMOS electronics revolution, epitaxial graphene has attracted significant attention. To realize its application potential, reliable methods for fabricating large-area single-crystalline graphene…
Graphene-based devices have shown great promise for several applications. For graphene devices to be used in real-world systems, it is necessary to demonstrate competitive device performance, repeatability of results, reliability, and a…
We show that by using an original method, bulk graphite can be bonded onto borosilicate glass or potentially any insulating substrate with ionic conductivity and then cleaved off to leave single or few layer graphene on the substrate,…
Diffusion and drift of a graphene flake on a graphite surface are analyzed. A potential energy relief of the graphene flake is computed using ab initio and empirical calculations. Based on the analysis of this relief, different mechanisms…
Hot electron effects in graphene are significant because of graphene's small electronic heat capacity and weak electron-phonon coupling, yet the dynamics and cooling mechanisms of hot electrons in graphene are not completely understood. We…
Graphene is one of the stiffest known materials, with a Young's modulus of 1 TPa, making it an ideal candidate for use as a reinforcement in high-performance composites. However, being a one-atom thick crystalline material, graphene poses…
The {\AA}ngstr\"om-sized probe of the scanning transmission electron microscope can visualize and collect spectra from single atoms. This can unambiguously resolve the chemical structure of materials, but not their isotopic composition.…
Graphene, a thinnest material in the world, can form moire structures on different substrates, including graphite, h-BN, or metal surfaces. In such systems the structure of graphene, i. e. its corrugation, as well as its electronic and…
We present an overview of the electrical, mechanical, and thermal properties of polycrystalline graphene. Most global properties of this material, such as the charge mobility, thermal conductivity, or Young's modulus, are sensitive to its…
Graphene is a two dimensional crystal of carbon atoms with fascinating electronic and morphological properties. The low energy excitations of the neutral, clean system are described by a massless Dirac Hamiltonian in (2+1) dimensions which…
The mechanical integrity of composite materials depends primarily on the interface strength and the defect density of the reinforcement which is the provider of enhanced strength and stiffness. In the case of graphene/ polymer…
Graphene has emerged as a promising material for integration into silicon photonics, owing to its ultrafast and broadband photoresponse without the need for an external bias voltage. This photoresponse relies on the photo-thermoelectric…
We show that thin dielectric films can be used to enhance the performance of passive atomic mirrors by enabling quantum reflection probabilities of over 90% for atoms incident at velocities ~1 mm/s, achieved in recent experiments. This…
To determine the friction coefficient of graphene, micro-scale scratch tests are conducted on exfoliated and epitaxial graphene at ambient conditions. The experimental results show that the monolayer, bilayer, and trilayer graphene all…
Graphene Oxide and reduced Graphene Oxide are intriguing materials for photonics and electronic devices both for intrinsic characteristics and as precursors for the synthesis of graphene. Whatever the application and the engineering…