Related papers: Structural and Electronic Properties of Defective …
The electronic properties of quasi-one-dimensional anatase TiO2 nanostructures, in the form of thin nanowires having (101) and (001) facets, have been systematically investigated using the standard, hybrid density functional and…
The effect on the electronic structure of an indirect Mn-Mn interaction mediated by the valence states and the sp-d hybridisation is presented. In Al(rich)-Mn phases related to quasicrystals (Al12Mn, o-Al6Mn, alpha-Al9Mn2Si), this indirect…
We provide a systematic study on the electronic structure of a series of Ta$_2$O$_5$ polymorphs using standard density functional theory (DFT) calculations as well as the more accurate many-body perturbation theory within the GW…
The stability and properties of the monovacancy and the divacancy in single-walled carbon nanotubes (CNTs) are addressed by spin-density functional calculations. We study these defects in four nanotubes, the armchair (6,6) and (8,8) and the…
While defects are generally considered to be unavoidable in experiments, engineering them is also a way of manipulating the physical properties of materials. In this study, the role of periodically arranged single vacancy defects in…
The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…
Graphene nanoribbons are the counterpart of carbon nanotubes in graphene-based nanoelectronics. We investigate the electronic properties of chemically modified ribbons by means of density functional theory. We observe that chemical…
We report on the fabrication of highly transparent superconductor/normal metal/two-dimensional electron gas junctions formed by a superconducting NbN electrode, a thin (10nm) Au interlayer, and a two-dimensional electron gas in a InGaAs/InP…
The versatile range of applications for two-dimensional (2D) materials has encouraged scientists to further engineer the properties of these materials. This is often accomplished by stacking layered materials into more complex van der Waals…
In this paper, we propose a combined modeling of molecular mechanics (MM) and the tight-binding (TB) approach, which enables us to study the effect of factors such as external local forces, constraints, and vacancy defects on electronic…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
The electronic band structure of armchair carbon nanotubes may be considerably modified by potentials with angular dependence. Different angular modes V_q ~ cos(q*theta) have been studied within a tight-binding scheme. Using symmetry…
The electronic band structure of Ga(PAsN) with a few percent of nitrogen is calculated in the whole composition of Ga(PAs) host using the state-of-the-art density functional methods including the modified Becke-Johnson functional to…
We have predicted a new phase of nitrogen with octagon structure in our previous study, which we referred to as octa-nitrogene (ON). In this work, we make further investigation on its electronic structure. The phonon band structure has no…
The alkali-adsorbed graphene nanoribbons exhibit the feature-rich electronic and magnetic properties. From the first-principles calculations, there are only few adatom-dominated conduction bands, and the other conduction and valence bands…
We have studied the structural and electronic properties of defect chalcopyrite semiconductors AAl2Se4 (A = Ag, Cu, Cd, Zn) using Density Functional Theory (DFT) based first principle technique within Tight binding Linear Muffin Tin orbital…
In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal and triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the…
We address the electronic structure and magnetic properties of vacancies and voids both in graphene and graphene ribbons. Using a mean field Hubbard model, we study the appearance of magnetic textures associated to removing a single atom…
In the purpose of expanding the family of two-dimensional materials, we predict the existence of two-dimensional octa-structure of nitrogen group elements that are composed of squares and octagons in first-principle method based on density…
Recently, intriguing physical properties have been unraveled in anisotropic layered semiconductors, in which the in-plane electronic band structure anisotropy often originates from the low crystallographic symmetry and thus a…