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Two dimensional materials are attracting new research for optoelectronics and spintronics due to their unique physical properties. A wide range of emerging spintronic devices are achieved from parent and doped two dimensional materials.…
Correlated interaction between dilute localized impurity electrons with the itinerant host conduction electrons in metals gives rise to the conventional many-body Kondo effect below sufficiently low temperature. In sharp contrast to these…
In this work we study the intercalation of monolayer phosphorene with nitrogen, lithium and calcium for exploring prospects of spintronic applications. The electronic and the magnetic properties of the intercalated structure are…
Transition metal dichalcogenides are investigated for various applications at the nanoscale thanks to their unique combination of properties and dimensionality. For many of the anticipated applications, heat conduction plays an important…
We present a theoretical study using density functional calculations of the structural, electronic and magnetic properties of 3d transition metal, noble metal and Zn atoms interacting with carbon monovacancies in graphene. We pay special…
In the context of two-dimensional metal-free photocatalyst, we investigate the electronic, optical and excitonic properties of phosphorene derivatives within first-principles approach. While two-dimensional phosphorene does not catalyze the…
We study theoretically the electronic and transport properties of a diffusive superconductor-normal metal-superconductor (SNS) junction in the presence of a perpendicular magnetic field. We show that the field dependence of the critical…
Doping of silicon via phosphene exposures alternating with molecular beam epitaxy overgrowth is a path to Si:P substrates for conventional microelectronics and quantum information technologies. The technique also provides a new and…
Materials with large magnetocrystalline anisotropy and strong electric field effects are highly needed to develop new types of memory devices based on electric field control of spin orientations. Instead of using modified transition metal…
Motivated by recent studies reporting the formation of localized magnetic moments in doped graphene, we investigate the energetic cost for spin polarizing isolated impurities embedded in this material. When a well-known criterion for the…
Using the first-principles GW-Bethe-Salpeter equation method, here we study the excited-state properties, including quasi-particle band structures and optical spectra, of phosphorene, a two-dimensional (2D) atomic layer of black phosphorus.…
Hybrids of graphene and two dimensional transition metal dichalcogenides (TMDC) have the potential to bring graphene spintronics to the next level. As we show here by performing first-principles calculations of graphene on monolayer…
Spin and spatial dimensionalities are universal concepts, essential for describing both phase transitions and dynamics in magnetic materials. Lately, these ideas have been adopted to describe magnetic properties of metamaterials, as well as…
Atomically thin, single-crystalline transition metal dichalcogenides (TMDCs) grown via chemical vapor deposition (CVD) on sapphire substrates exhibit exceptional mechanical and electrical properties, positioning them as excellent channel…
Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et…
Magnetism in two-dimensional materials is of great importance in discovering new physical phenomena and developing new devices at the nanoscale. In this paper, first-principles simulations are used to calculate the electronic and magnetic…
Two-dimensional transition metal dichalcogenides (TMDCs) have been extensively investigated due to their tunable properties. In this work, density functional theory (DFT) is employed to investigate the adsorption behavior and sensing…
Magnetic properties of a single vacancy in graphene is a relevant and still much discussed problem. The experimental results point to a clearly detectable magnetic defect state at the Fermi energy, while calculations based on density…
Resistivity measurements are widely exploited to uncover electronic excitations and phase transitions in metallic solids. While single crystals are preferably studied to explore crystalline anisotropies, these usually cancel out in…
At the heart of current information nanotechnology lies the search for ideal platforms hosting the smallest possible magnets, i.e. single atoms with magnetic moments pointing out-of-plane, as requested in a binary-type of memory. For this…