相关论文: Monovacancy and Substitutional Defects in Hexagona…
We identify the exact microscopic structure of the G photoluminescence center in silicon by first principles calculations with including a self-consistent many-body perturbation method, which is a telecommunication wavelength single photon…
We study the effects of nanoscale impurity structures on the local electronic structure of $d_{x^2-y^2}$-wave superconductors. We show that the interplay between the momentum dependence of the superconducting gap, the geometry of the…
Magnetic impurity effects in carbon nanotubes are studied theoretically. The multi channel Kondo effect is investigated with the band structure of the metallic nanotubes. The local non-Fermi liquid behavior is realized at temperatures lower…
We present a theoretical formulation of the one-electron problem constrained on the surface of a cylindrical tubule with varying diameter. Because of the cylindrical symmetry, we may reduce the problem to a one-dimensional equation for each…
Using Indium on Si(111) as an atomically thin superconductor platform, and by systematically controlling the density of nano-hole defects (nanometer size voids), we reveal the impacts of defects density and defects geometric arrangements on…
Recent advances in the characterization of hexagonal-diamond silicon (2H-Si) have shown that this material possesses remarkably different structural, electronic, and optical properties as compared to the common cubic-diamond (3C) polytype.…
Search for low-dimensional materials with unique electronic properties is important for the development of electronic devices in nano scale. Through systematic first-principles calculations, we found that the band gaps of the…
An extensive first-principles study of fully exo-hydrogenated zigzag (n,0) and armchair (n,n) single wall carbon nanotubes (C$_n$H$_n$), polyhedral molecules including cubane, dodecahedrane, and C$_{60}$H$_{60}$ points to crucial…
Finite magnesium oxide nanotubes are investigated. Stacks of four parallel squares, hexagons, octagons, and decagons are constructed and studied by the pseudopotential density functional theory within the local-density approximation.…
Combining density-functional theory calculations and microscopic tight-binding models, we investigate theoretically the electronic and magnetic properties of individual substitutional transition-metal impurities (Mn and Fe) positioned in…
Defects can strongly influence the electronic, optical and mechanical properties of 2D materials, making defect stability under different thermodynamic conditions crucial for material-property engineering. In this paper, we present an…
Atomically precise placement of dopants in Si permits creating substitutional P nanowires by design. High-resolution images show that these wires are few atoms wide with some positioning disorder with respect to the substitutional Si…
Two-dimensional (2D) transition-metal dichalcogenides (TMDC) are considered highly promising platforms for next-generation optoelectronic devices. Owing to its atomically thin structure, device performance is strongly impacted by a minute…
We present a theoretical model accounting for the anomalous Fabry-Perot pattern observed in the ballistic conductance of a single-wall carbon nanotubes. Using the scattering field theory, it is shown that the presence of a limited number of…
It has been shown that the two different orientations of Stone-Wales (SW) defects, i.e. longitudinal and circumferential SW defects, on carbon nanotubes (CNTs) result in two different electronic structures. Based on density functional…
Single walled carbon nanotube's cross section can be flattened under hydrostatic pressure. One example is the cross section of a single walled carbon nanotube successively deforms from the original round shape to oval shape, then to…
Electronic states and transport properties of double-wall carbon nanotubes without impurities are studied in a systematic manner. It is revealed that scattering in the bulk is negligible and the number of channels determines the average…
We present a study on the mechanical configuration and the electronic properties of semiconducting carbon nanotubes supported by partially depassivated silicon substrates, as inferred from topographic and spectroscopic data acquired with a…
Spin defects in hexagonal boron nitride (hBN) are promising quantum systems for the design of flexible two-dimensional quantum sensing platforms. Here we rely on hBN crystals isotopically enriched with either $^{10}$B or $^{11}$B to…
The isolated substitutional gold impurity in bulk silicon is studied in detail using electronic structure calculations based on density-functional theory. The defect system is found to be a non-spin-polarized negative-U centre, thus…