Related papers: Structural and Electronic Properties of Defective …
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…
The electronic properties of a material depend on the spatial freedom of the electron wavefunction. A well-known example is graphite, which is a conventional gapless semiconductor, while a single layer of it, graphene, exhibits extremely…
Density-functional studies of the electron states in the dilute magnetic semiconductor GaN:Mn reveal major differences for the case of the Mn impurity at the substitutional site Mn_Ga versus the interstitial site Mn_I. The splitting of the…
In this research work, the 2D structure of the germanene layer is compounded with 2D group-III phosphides: AlP and GaP. The planar structure of AlP and low-buckled GaP have been taken to form the bilayer patterns. In each case, three…
We investigate the electronic properties of semi-metallic (12,0) carbon nanotubes in the presence of a variety of mono-, di- and hexa-vacancy defects, by using first principle DFT combined with non-equilibrium Green's function technique. We…
Aluminum hydride (alane) AlH_3 is an important material in hydrogen storage applications. It is known that AlH_3 exists in multiply forms of polymorphs, where $\alpha$-AlH_3 is found to be the most stable with a hexagonal structure. Recent…
Inversion- and depletion-regions generally form at the interfaces between doped leads (cladding layers) and the active region of polar heterostructures like AlN/GaN and other nitride compounds. The band bending in the depletion region sets…
Two-dimensional (2D) nitride materials such as hexagonal boron nitride (h-BN), graphitic carbon nitride (g-C$_3$N$_4$), and beryllonitrene (BeN$_4$) have emerged as promising candidates for next generation electronic, optoelectronic, and…
We have performed accurate \emph{ab--initio} pseudopotential calculations for the structural and electronic properties of ZnSe/GaAs(001) heterostructures with interface configurations accounting for charge neutrality prescriptions. Beside…
Formation of twin boundaries during the growth of semiconductor nanowires is very common. However, the effects of such planar defects on the electronic and optical properties of nanowires are not very well understood. Here, we use a…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
The band structure and size-scaling of electronic properties in self-assembled cyclic oligothiophene nanotubes are investigated using density functional theory (DFT) for the first time. In these unique tubular aggregates, the {\pi}-{\pi}…
Nanostructures based on buried interfaces and heterostructures are at the heart of modern semiconductor electronics as well as future devices utilizing spintronics, multiferroics, topological effects and other novel operational principles.…
Ab initio density functional theory calculations are carried out to predict the electronic properties and relative stability of gallium sulfide nanoribbons (Ga2S2-NRs) with either zigzag- or armchair-terminated edges. It is found that the…
The electronic and structural properties of Janus MoSSe/MoX$_2$ (X=S,Se) in-plane heterojunctions, endowed with single-atom vacancies, were studied using density functional theory calculations. The stability of these structures was verified…
Aluminum scandium nitride (AlScN) is a promising barrier material for gallium nitride (GaN)-based transistors for the next generation of radio-frequency electronic devices. In this work, we examine the transport properties of two…
Using first-principles plane-wave calculations study of electronic and magnetic properties of hypothetical two-dimensional structure of Li$_{2}$N compound have been conducted. Calculations show, that electronic properties of this this…
ZnO/GaN alloys exhibit exceptional photocatalyst applications owing to the flexibly tunable band gaps that cover a wide range of the solar spectrum, and thus have attracted extensive attentions over the past few years. In this study,…
Lanthanum nitride (LaN) has attracted research interest in catalysis due to its ability to activate the triple bonds of N$_2$ molecules, enabling efficient and cost-effective synthesis of ammonia from N$_2$ gas. While exciting progress has…
Nanoscience offers a unique opportunity to design modern materials from the bottom up, via low-cost, solution processed assembly of nanoscale building blocks. These systems promise electronic band structure engineering using not only the…