Related papers: First Principles Study of Electronic Structure and…
Electron transport in bilayer graphene is studied by using a first principles analysis and theMonte Carlo simulation under conditions relevant to potential applications. While the intrinsic properties are found to be much less desirable in…
Grain boundaries play a critical role in applications of superconducting Nb$_3$Sn: in dc applications, grain boundaries preserve the material's inherently high critical current density by pinning flux, while in ac applications grain…
Electronic structures of graphene sheet with different defective patterns are investigated, based on the first principles calculations. We find that defective patterns can tune the electronic structures of the graphene significantly.…
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…
Modern nanoscience has focused on two-dimensional (2D) layer structure materials which have garnered tremendous attention due to their unique physical, chemical and electronic properties since the discovery of graphene in 2004. Recent…
Grain boundaries (GBs) are ubiquitous defects in crystalline materials. However, they remain less explored in block copolymer ordered phases. Here, we develop a self-consistent field theory framework to investigate GB structure and…
Electron transport and quantum conductance through an armchair graphene and its oxidized graphene- containing form were investigated by the density functional theory (DFT) method and the implementation of the non-equilibrium Green function…
We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to search for the ground state atomic structures of the grain…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…
Grain boundary roughness can affect electronic and mechanical properties of two-dimensional materials. This roughness depends crucially on the growth process by which the two-dimensional material is formed. To investigate the key mechanisms…
Grain boundaries (GBs) are central defects for describing polycrystalline materials, and playing major role in a wide-range of physical properties of polycrystals. Control over GB kinetics provides effective means to tailor polycrystal…
The grain boundaries (GBs) of a graphene surface were extensively studied because GBs with specific defect configurations result in the formation of new curved structures, which can be treated as new carbon allotropes. We studied the…
We present density functional theory calculations of the phonon-limited mobility in n-type monolayer graphene, silicene and MoS$_2$. The material properties, including the electron-phonon interaction, are calculated from first-principles.…
We have performed an ab initio investigation of the energetic stability, and the electronic properties of transition metals (TMs = Mn, Fe, Co, and Ru) adsorbed on graphene upon the presence of grain boundaries (GBs). Our results reveal an…
Grain boundaries with dangling bonds (DBGB) in graphene are studied by atomistic Monte Carlo and molecular dynamics simulations in combination with density functional (SIESTA) calculations. The most stable configurations are selected and…
The peculiar nature of electron scattering in graphene is among many exciting theoretical predictions for the physical properties of this material. To investigate electron scattering properties in a graphene plane, we have created a…
Grain boundaries (GBs) trigger structure-specific chemical segregation of solute atoms. According to the three-dimensional (3D) topology of grains, GBs - although defined as planar defects - cannot be free of curvature. This implies…
We theoretically study the electronic transport in the monolayer of dithiolated phenylene vinylene oligomeres coupled to the (111) surfaces of gold electrodes. We use non-equilibrium Green functions (NEGF) and density functional theory(DFT)…
Graphene grain boundaries are known to affect phonon transport and thermal conductivity, suggesting that they may be used to engineer the phononic properties of graphene. Here, the effect of two buckled grain boundaries on long-wavelength…
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…