Related papers: First principle and tight-binding study of straine…
We report on a semi-empirical tight binding model for 3C-SiC including the effect of sp3d5s* orbitals and spin-orbital coupling. In this work, we illustrate in detail the method to develop such a model for semiconductors with zincblende…
Transition metal dichalcogenide (TMDC) monolayer has recently emerged as an important two-dimensional semiconductor with promising potentials for electronic and optoelectronic devices. Unlike semi-metallic graphene, layered TMDC has a…
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…
The stability of high-pressure phases of P has been studied using density functional theory and the local density approximation. Using a linear response technique, we have calculated the phonon spectrum and electron-phonon interaction for…
This study examines electrostatic screening effects in graphene using tight binding calculations based on the Binding energy and Bond Charge model and a modified version of it. The results indicate that the modified BBC potential decays in…
Motivated by the recent experimental determination of the three-dimensional Fermi surface of overdoped La-based cuprate superconductors [Horio et al., Phys. Rev. Lett. 2018, 121, 077004], we revisit the tight-binding parameterization of…
The influence of solubilizing substitutional groups on the electronic and optical properties of functionalized pentacene molecules and crystals have been investigated. Density functional theory is used to calculate the electronic and…
Motivated by superconductivity (SC) in layered nitrides, we study an ionic-Hubbard model on a honeycomb lattice, which consists of two sublattices with an energy-level offset, by using an optimization variational Monte Carlo method.…
The effect of the presence of electron-phonon (e-ph) coupling in the SiC, GeC and SnC hybrids is studied in the framework of the ab initio perturbation theory. The electronic bang gap thermal dependence reveals a normal monotonic decrease…
Transition metal dichalcogenide (TMDC) monolayers are newly discovered semiconductors for a wide range of applications in electronics and optoelectronics. Most studies have focused on binary monolayers that share common properties: direct…
We propose a model for magnetic noise based on spin-flips (not electron-trapping) of paramagnetic dangling-bonds at the amorphous-semiconductor/oxide interface. A wide distribution of spin-flip times is derived from the single-phonon…
Investigation of a TMD-metal interface is essential for the effective functioning of monolayer TMD based field effect transistors (FETs). In this work, we employ Density Functional Theory (DFT) calculations to analyze the modulation of the…
Recently, an atomic-scale two-dimensional silicon carbide monolayer has been synthesized {[}Polley \emph{et al., }Phys. Rev. Lett. \textbf{130},076203 (2023){]} which opens up new possibilities for developing next-generation electronic and…
We report the study of single dangling bonds (DB) on the hydrogen terminated silicon (100) surface using a low temperature scanning tunneling microscope (LT-STM). By investigating samples prepared with different annealing temperatures, we…
It is widely accepted that the properties of most semiconductor nanocrystals can be tuned by their core size, shape and material. In covalent semiconductor nanocrystal materials, such as silicon, germanium or carbon, certain degree of…
The adsorption of an alkali-metal submonolayer on graphene occupying every third hexagon of the honeycomb lattice in a commensurate $(\sqrt{3}\times\sqrt{3})R30^\circ$ arrangement induces an energy gap in the spectrum of graphene. To…
We performed a first-principles study of the electronic behavior of a 2D hexagonal boron phosphide monolayer (2D-h-BP). The system was deformed isotropically by applying a simultaneous tensile strain along the a and b crystal axes. We…
Identifying the superconducting (SC) gap structure of the iron-based high-temperature superconductors (Fe-HTS's) remains a key issue for the understanding of superconductivity in these materials. In contrast to other unconventional…
Strain engineering can effectively tune the electronic, topological and piezoelectric properties of materials. In this work, the small strain (-4\% to 4\%) effects on piezoelectric properties of $\alpha$-AsP monolayer are studied by density…
Orbital degrees of freedom can have pronounced effects on the fundamental properties of electrons in solids. In addition to influencing bandwidths, gaps, correlation strength and dispersion, orbital effects have also been implicated in…