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We discuss the magnetic and topological properties of bulk crystals and quasi-two-dimensional thin films formed by stacking intrinsic magnetized topological insulator ( for example Mn(Sb$_{x}$Bi$_{1-x}$)$_2$X$_4$ with X = Se,Te, including…
While much is known about isoelectronic materials related to carbon nanostructures, such as boron nitride layers and nanotubes, rather less is known about equivalent silicon based materials. Following the recent discovery of phosphorene, we…
Magnetic doping of 2D materials such as Transition Metal Dichalcogenides is promising for the enhancement of magneto-optical properties, as it was previously observed for 3D diluted magnetic semiconductors. To maximize the effect of…
Silicon can be heavily doped with phosphorus in a single atomic layer (a $\delta$ layer), significantly altering the electronic structure of the conduction bands within the material. Recent progress has also made it possible to further dope…
Two-dimensional (2D) MXenes are a rapid growing family of 2D materials with rich physical and chemical properties where their surface termination plays an essential role. Among the various 2D MXenes, functionalization of the…
First-principles studies of two-dimensional transition metal dichalcogenides have contributed considerably to the understanding of their dielectric, optical, elastic, and vibrational properties. The majority of works to date focus on a…
This paper reports a study of the influence of the step at a silicon surface under an uniaxial tensile stress, using an empirical potential. Our aim was to find conditions leading to nucleation of dislocations from the step. We obtained…
We investigate doping of a single-layer graphene in the presence of electrolytic top gating. The interfacial phenomena is modeled using a modified Poisson-Boltzmann equation for an aqueous solution of simple salt. We demonstrate both the…
In-situ high pressure Raman spectroscopy is used to study monolayer, bilayer and few-layer graphene samples supported on silicon in a diamond anvil cell to 3.5 GPa. The results show that monolayer graphene adheres to the silicon substrate…
The surface molecular doping of organic semiconductors can play an important role in the development of organic electronic or optoelectronic devices. Single-crystal rubrene remains a leading molecular candidate for applications in…
Recent experimental investigations have demonstrated that doping a semiconductor is a route to increase the thermal boundary conductance at metal/semiconductor interfaces. In this work, the influence of the electrical properties on heat…
Tin monoxide (SnO) is a p-type oxide semiconductor whose electronic properties can be widely modified via atomic-scale engineering. Using density functional theory, we investigate the electronic and magnetic properties of transition-metal…
The electronic, the thermal, and the optical properties of hexagonal MgX monolayers (where X=C, N, and O) are investigated via first principles studies. Ab-initio molecular dynamic, AIMD, simulations using NVT ensembles are performed to…
Symmetry plays a major role in all disciplines of physics. Within the field of topological materials there is a great interest in understanding how the mechanics of crystalline and internal symmetries protect crossings between the…
The impact of surface morphology on electronic structure of topological crystalline insulators is studied theoretically. As an example, the structure of topologically protected electronic states on a (001) (Pb,Sn)Se surface with terraces of…
The interplay between substrates and superconducting thin films has attracted increasing attention. Here, we report an in-depth investigation on superconducting properties of the epitaxial TiN thin films grown on three different substrates…
Topological insulators support metallic surface states whose existence is protected by the bulk band structure. It has been predicted early that the topology of the surface state Fermi contour should depend on several factors, such as the…
The recent discovery of two-dimensional (2D) magnetic materials which are compound of transition metal (TM) with other elements, has opened new avenues for basic research on low-dimensional magnetism and potential applications in…
In this work, we demonstrate the tunability of electronic properties of Si/SiO2 substrate by molecular and ionic surface modifications. The change in the electronic properties such as the work function (WF) and electron affinity (EA), were…
Controlling the type and density of charge carriers by doping is the key step for developing graphene electronics. However, direct doping of graphene is rather a challenge. Based on first-principles calculations, a concept of overcoming…