相关论文: Structural and Electronic Properties of Defective …
The electronic transport properties of Janus monolayer black arsenic phosphorus (b-AsP) nanoribbons have been investigated utilizing the tight-binding approach. The dependence of electronic structure on edge structures is systematically…
Band structure is theoretically studied in partially flattened carbon nanotubes within an effective-mass scheme. Effects of inter-wall interactions are shown to be important in non-chiral nanotubes such as zigzag and armchair and can…
We carried out first-principles calculations within Density Functional Theory to investigate the structural, electronic and magnetic properties of boron-nitride (BN) honeycomb structure functionalized by adatom adsorption, as well as by the…
Thick metamorphic buffers are perceived to be indispensable for the heteroepitaxial integration of III-V semiconductors on silicon substrates with large thermal expansion and lattice mismatches. However, III-nitride buffers in conventional…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…
Extreme lattice-mismatched III-V nitrides, such as Bi-incorporated GaN, have been realized experimentally thanks to recent advances in epitaxial growth and characterization techniques. However, theoretical insights into defect-related…
Two-dimensional heterostructures combining sp-sp2 hybridization,blending graphene with graphyne-based allotropes, offer substantial potential for enhancing the tunability of electronic and transport properties while providing significant…
We studied the magnetic properties of ferromagnetic-semiconductor composites based on nickel and porous-GaN, motivated by the effort to couple magnetic and semiconductor functionality. Nickel-infiltrated and nickel-coated (laminated…
Nano-patterned semiconductor interfaces offer a versatile platform for creating quantum metamaterials and exploring novel electronic phenomena. In this study, we illustrate this concept using artificial graphene--a metamaterial featuring…
The electronic band structures of two-dimensional materials are significantly different from those of their bulk counterparts, due to quantum confinement and strong modifications of electronic screening. An accurate determination of…
Structural and electronic properties of hypothetical zinc blende Tl(x)Ga(1-x)N alloys have been investigated from first principles. The structural relaxation, preformed within the LDA approach, leads to a linear dependence of the lattice…
We consider the effect of various defects and boundary structures on the low energy electronic properties in conducting zigzag and armchair carbon nanotubes. The tight binding model of the conduction bands is mapped exactly onto simple…
We have carried out ab-initio calculation and study of structural and electronic properties of AgAlM2 (M = S, Se, Te) chalcopyrite semiconductors using Density Functional Theory (DFT) based self consistent Tight binding Linear Muffin Tin…
The three dimensional carrier confinement in GaN nanodiscs embedded in GaN/AlGaN nanowires and its effect on their photoluminescence properties is analyzed for Al concentrations between x = 0.08 and 1. Structural analysis by high resolution…
New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP…
Geometric and electronic properties of folded graphene nanoribbons (FGNRs) are investigated by first-principles calculations. These properties are mainly dominated by the competition or cooperation among stacking, curvature and edge…
We present first-principles calculations of the interface between GaN and strained AlN, using a slab model in which polarization is compensated via surface fractional-charge pseudo-hydrogen atoms. We show that an interface two-dimensional…
The band gap of a semiconducting single wall carbon nanotube decreases and eventually vanishes leading to metalization as a result of increasing radial deformation. This sets in a band offset between the undeformed and deformed regions of a…
The coexistence of semiconducting (2H) and metallic (1T) phases of MoS$_{2}$ monolayers have further pushed their strong potential for applications in the next generation of electronic devices based on the two-dimensional lateral…
Modern bandgap engineered electronic devices are typically made of multi-semiconductor multi-layer heterostructures that pose a major challenge to silicon-era characterization methods. As a result, contemporary bandgap engineering relies…