相关论文: Finite temperature lattice properties of graphene …
Based on the first principles calculation combined with quasi-harmonic approximation, in this work we focus on the analysis of temperature dependent lattice geometries, thermal expansion coefficients, elastic constants and ultimate strength…
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…
Non-equilibrium molecular dynamics is used to investigate the heat current due to the atomic lattice vibrations in graphene nanoribbons and nanorings under a thermal gradient. We consider a wide range of temperature, nanoribbon widths up to…
We handshake statistical mechanics with continuum mechanics to develop a methodology for consistent evaluation of the continuum scale properties of graphene. The scope is kept limited to elastic modulus, $E$, which has been reported to vary…
Declining the lattice thermal conductivity in graphene is essential for its thermoelectric applications. In high electron density systems, scatterings of phonons by electrons are no less than the phonon scatterings by other phonons. With…
In this article, we investigate the temperature and chemical potential dependence of the optical conductivity of graphene, within a field theoretical representation in the continuum approximation, arising from an underlying tight-binding…
The thermal conductivity of doped graphene flake of finite size is investigated with emphasis on the influence of mass of substituting atoms on this property. It is shown that the graphene doping by small concentrations of relatively heavy…
We present a comprehensive computational study of the electronic, thermal, and thermoelectric (TE) properties of gallium nitride nanowires (NWs) over a wide range of thicknesses (3--9 nm), doping densities ($10^{18}$--$10^{20}$ cm$^{-3}$),…
Using calculations from first principles we have investigated the lattice thermal conductivity of ideal mono- and bi-layer graphene sheets. Our results demonstrate that the intrinsic thermal conductivity of both mono- and bi-layer graphene…
Lattice dynamics in low-dimensional materials and, in particular, the quadratic behaviour of the flexural acoustic modes play a fundamental role in their thermomechanical properties. A first-principles evaluation of these can be very…
Graphene has a high intrinsic thermal conductivity and a high electron mobility. The thermal conductivity of graphene can be significantly reduced when different carbon isotopes are mixed, which can enhance the performance of thermoelectric…
We investigate the thermodynamic properties and the lattice stability of two-dimensional crystalline membranes, such as graphene and related compounds, in the low temperature quantum regime $T\rightarrow0$. A key role is played by the…
Graphene is of great scientific interest due to a variety of unique properties such as ballistic transport, spin selectivity, the quantum hall effect, and other quantum properties. Nanopatterning and atomic scale modifications of graphene…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
We present a calculation of the free energy, the surface free energy and the elastic constants ("Lam'e parameters" i.e, Poisson ratio, Young's modulus) of graphene flakes on the level of the density functional theory employing different…
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…
The temperature dependence of electric transport properties of single-layer and few-layer graphene at large charge doping is of great interest both for the study of the scattering processes dominating the conductivity at different…
Graphene ranks highly as a possible material for future high-speed and flexible electronics. Current fabrication routes, which rely on metal substrates, require post synthesis transfer of the graphene onto a Si wafer or in the case of…
Isotopic effects are relevant to understand several properties of solids, and have been thoroughly analyzed along the years. These effects may depend on the dimensionality of the considered solid. Here we assess their magnitude for…
In this paper the interaction potential between static charges in suspended graphene is studied within the quantum Monte Carlo approach. We calculated the dielectric permittivity of suspended graphene for the set of temperatures and…