Related papers: A multiscale study of electronic structure and qua…
On-surface synthesis has recently emerged as an effective route towards the atomically precise fabrication of graphene nanoribbons of controlled topologies and widths. However, whether and to which degree structural disorder occurs in the…
Particle localization is an essential ingredient in quantum Hall physics [1,2]. In conventional high mobility two-dimensional electron systems Coulomb interactions were shown to compete with disorder and to play a central role in particle…
Simulations of quantum transport in coherent conductors have evolved into mature techniques that are used in fields of physics ranging from electrical engineering to quantum nanoelectronics and material science. The most efficient…
A quantum transport model incorporating spin scattering processes is presented using the non-equilibrium Green's function (NEGF) formalism within the self-consistent Born approximation. This model offers a unified approach by capturing the…
We report simultaneous transport and scanning microwave impedance microscopy to examine the correlation between transport quantization and filling of the bulk Landau levels in the quantum Hall regime in gated graphene devices. Surprisingly,…
We theoretically study the atomic structure and energetics of silicon and silicon-nitrogen impurities in graphene. Using density-functional theory, we get insight into the atomic structures of the impurities, evaluate their formation…
Quantum embedding theories are promising approaches to investigate strongly-correlated electronic states of active regions of large-scale molecular or condensed systems. Notable examples are spin defects in semiconductors and insulators. We…
We studied the mechanism of half-metallicity (HM) formation in transition metal doped (TM) conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon,…
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.…
The remarkable electronic properties of graphene have fueled the vision of a graphene-based platform for lighter, faster and smarter electronics and computing applications. One of the challenges is to devise ways to tailor its electronic…
Two-dimensional carbon, or graphene, is a semi-metal that presents unusual low-energy electronic excitations described in terms of Dirac fermions. We analyze in a self-consistent way the effects of localized (impurities or vacancies) and…
Thermoelectrics as a way to use waste heat, is essential in electronic industries, but its low performance at operational temperatures makes it inappropriate in practical applications. Tailoring graphene can change its properties. In this…
We present an application of a new formalism to treat the quantum transport properties of fully interacting nanoscale junctions [Phys. Rev. B {\bf 84}, 235428 (2011)]. We consider a model single-molecule nanojunction in the presence of two…
The single graphene layer is a novel material consisting of a flat monolayer of carbon atoms packed in a two-dimensional honeycomb-lattice, in which the electron dynamics is governed by the Dirac equation. A pseudo-spin phase-space approach…
We use ab initio density functional theory to study the equilibrium geometry and electronic structure of few-layer grey arsenic. In contrast to the bulk structure that is semimetallic, few-layer grey As displays a significant band gap that…
A self-consistent method for calculating electron transport through a molecular device is proposed. It is based on density functional theory electronic structure calculations under periodic boundary conditions and implemented in the…
We present a simplified description for spin-dependent electronic transport in honeycomb-lattice structures with spin-orbit interactions, using generalizations of the stochastic non-equilibrium model known as the totally asymmetric simple…
The simulation of charge transport in ultra-scaled electronic devices requires the knowledge of the atomic configuration and the associated potential. Such "atomistic" device simulation is most commonly handled using a tight-binding…
The interaction between carbon nanostructures like quantum dots and radiation can generate different effects inside the nanomaterial, with the use of computational methods such effects can be predicted and optimize the material allowing a…
Electron transport in graphene is along the sheet but junction devices are often made by stacking different sheets together in a "side-contact" geometry which causes the current to flow perpendicular to the sheets within the device. Such…