相关论文: Electron-Energy-Loss Spectra of Free-Standing Sili…
We calculate electron energy loss spectra (EELS) for composite plasmonic structures based on silicene and germanene. A continued-fraction expression for the effective dielectric function is used to perform multiscale calculations of EELS…
The structure optimization, phonon, and ab initio finite temperature molecular dynamics calculations have been performed to predict that bilayer silicene has stable structure with AB stacking geometry and is more favorable energetically to…
We report here the structural and electronic properties of graphene and silicene (silicon analogue of graphene) investigated using first-principles calculations of their ground state energies employing full-potential (linearized) augmented…
We report first-principles results on the electronic structure of various silicene structures. For planar and simply buckled silicenes, we confirm their zero-gap nature and show a significant renormalization of their Fermi velocity by…
Using full potential density functional calculations within local density approximation (LDA), we report our investigation of the structural electronic properties of silicene (the graphene analogue of silicon), the strips of which has been…
The electronic properties of two-dimensional (2D) materials depend sensitively on the underlying atomic arrangement down to the monolayer level. Here we present a novel strategy for the determination of the band gap and complex dielectric…
Density functional theory with local density approximation for exchange and correlation functional is used to tune the electronic band structure of silicene monolayer. The cohesive energy of free standing monolayer is increasing…
Free standing silicene is predicted to display comparable electronic properties as graphene. However, the yet synthesized silicene-like structures have been only realized on different substrates which turned out to exhibit versatile…
A consistent theory of electron energy-loss spectroscopy (EELS) includes two indispensable elements: (i) electronic response of the target system and (ii) quantum kinematics of probing electrons. While for the bulk materials and their…
We report on first-principles total-energy and phonon calculations that clarify structural stability and electronic properties of freestanding bilayer silicene. By extensive structural exploration, we reach all the stable structures…
Electronic band structure and energetic stability of two types of and oriented silicon nanowires in beta-Sn phase with the surface terminated by hydrogen atoms were studied using density functional theory. It was found that beta-Sn…
Herein, we performed first principle calculation and classical molecular dynamics simulation to study structural optimization, band structure, and mechanical properties of differently stacked multilayer silicene. Several local energy minima…
Structural stability and electronic properties of alkaline-earth metals (Ca, Sr, Ba) induced Si(111)-3x2 surfaces have been comprehensively studied by means of ab initio calculations. Adsorption energy and charge density difference…
Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…
SiAlON is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes (LEDs). In this work, the electronic structure of a series of semiordered and disordered SiAlON systems is investigated by means of…
This work presents a theoretical study of the structural and electronic properties of bilayered silicon films under in-plane biaxial strain/stress using density functional theory. Atomic structures of the two-dimensional silicon films are…
Silicene, the two-dimensional (2D) allotrope of silicon has very recently attracted a lot of attention. It has a structure that is similar to graphene and it is theoretically predicted to show the same kind of electronic properties which…
Transverse electric (TE) surface wave in silicine is theoretically investigated. The TE surface wave in silicene is found to exhibit better characteristics compared with that in graphene, in terms of a broader frequency range and more…
Silicene is a promising 2D Dirac material as a building block for van der Waals heterostructures (vdWHs). Here we investigate the electronic properties of hexagonal boron nitride/silicene (BN/Si) vdWHs using first-principles calculations.…
Bounded excitons in transition metal dichalcogenides monolayers lead to numerous opto-electronic applications, which require a detailed understanding of the exciton dynamics. The dynamical properties of excitons with finite momentum…