Related papers: Intrinsic structural and electronic properties of …
The recent experimental observations of designer Dirac Fermions and topological phases in molecular graphene are addressed theoretically. Using scattering theory we calculate the electronic structure of finite lattices of scattering centers…
Freestanding silicene, a monolayer of Si arranged in a honeycomb structure, has been predicted to give rise to massless Dirac fermions, akin to graphene. However, Si structures grown on a supporting substrate can show properties that…
While an increasing number of two-dimensional (2D) materials, including graphene and silicene, have already been realized, others have only been predicted. An interesting example is the two-dimensional form of silicon carbide (2D-SiC).…
Using density functional theory (DFT) we report results for the electronic structure and vibrational dynamics of hydrogenated {\beta} reconstructed Silicon Carbide (001) (3x2) surfaces with various levels of hydrogenation. These results…
We use ab initio density functional calculations to study the formation and structural as well as thermal stability of cellular foam-like carbon nanostructures. These systems with a mixed $sp^2/sp^3$ bonding character may be viewed as…
We present an orbital-resolved density functional theory study on the electronic properties of hydrogen and lithium intercalated graphene grown on the Si face of SiC. Starting from the $(6\sqrt3\times6\sqrt3)R30^{\circ}$ surface…
In this work, we study the synergistic correlated states in two distinct types of interacting electronic systems coupled by interlayer Coulomb interactions. We propose that this scenario can be realized in a type of Coulomb-coupled…
We present a computational study of the electronic properties of amorphous SiO2. The ionic configurations used are the ones generated by an earlier molecular dynamics simulations in which the system was cooled with different cooling rates…
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…
Recent transport measurements on thin graphite films grown on SiC show large coherence lengths and anomalous integer quantum Hall effects expected for isolated graphene sheets. This is the case eventhough the layer-substrate epitaxy of…
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…
We have performed total-energy density-functional calculations using first-principles pseudopotentials to determine the atomic and electronic structure of neutral surface and subsurface vacancies at the GaP(110) surface. The cation as well…
Silicon carbide (SiC) is an excellent substrate for growth and manipulation of large scale, high quality epitaxial graphene. On the carbon face (the ($\bar{1}\bar{1}\bar{1}$) or $(000\bar{1}$) face, depending on the polytype), the onset of…
Basic vacancy defects in twodimensional silicon carbide (2D-SiC) are examined by means of density functional theory calculations to explore their magneto-optical properties as well as their potential in quantum technologies. In particular,…
We present a theoretical analysis of the proximity effect at a graphene-superconductor interface. We use a tight-binding model for the electronic states in this system which allows to describe the interface at the microscopic level. Two…
The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular dynamics. The surface relaxation led to surface…
Silicon carbide is widely used in electronics, ceramics, and renewable energy due to its exceptional hardness and resistance. In this study, we investigate the effects of hydrostatic and uniaxial pressure (both compressive and tensile) on…
The atomic and electronic structure of a set of pristine single wall SiC nanotubes as well as Si-substituted carbon nanotubes and a SiC sheet was studied by the LDA plane wave band structure calculations. Consecutive substitution of carbon…
The use and the study of semi-insulating layers on metals and semiconductors surfaces have found continuous interest in the past decades. So far, the control of the sizes and growth location of the insulating islands on the substrate is…
Understanding the sodium-storage mechanism in hard carbon (HC) anodes is crucial for advancing sodium-ion battery (SIB) technology. However, the intrinsic complexity of HC microstructures and their interactions with sodium remain not fully…