Related papers: Electronic structure and optic absorption of phosp…
We have performed a first-principles study on the deformation effect of the electronic structures of graphite nanoribbon arrays with zigzag edges on both sides, and the edge atoms are terminated with hydrogen atoms. A uniaxial strain is…
Surface-bound porphyrins are promising candidates for molecular switches, electronics and spintronics. Here, we studied the structural and the electronic properties of Fe-tetra-pyridil-porphyrin adsorbed on Au(111) in the monolayer regime.…
Matrix elements of electron-light interactions for armchair and zigzag graphene nanoribbons are constructed analytically using a tight-binding model. The changes in wavenumber ($\Delta n$) and pseudospin are the necessary elements if we are…
Through infrared spectroscopy, we systematically study the pressure effect on electronic structures of few-layer black phosphorus (BP) with layer number ranging from 2 to 13. We reveal that the pressure-induced shift of optical transitions…
Poly(ethylene terephthalate) (PET) films are widely used in flexible electronics and optoelectronics, where their mechanical durability and optical performance under strain are essential for device reliability. This study investigates the…
In this paper, we report on the optical absorption in porous silicon. We model the absorption process assuming that porous silicon is a pseudo 1D material system having a distribution of band gaps. We show that in order to explain the…
On the basis of the Kubo formula we evaluated the optical conductivity of a graphene sheet. The full behavior of frequency as well as temperature dependence of the optical conductivity is presented. We show that the anisotropy of…
First-principles density functional theory based calculations have been performed to investigate the strain-induced modifications in the electronic and vibrational properties of monolayer (ML) ZnO. Wide range of in-plane tensile and…
Aiming at increasing the ferroelectric polarization in AFM-E ortho-\hmo, we investigate the in-plane strain effects on both the magnetic configuration and the polarization by means of density functional theory calculations and model…
We study optical properties of two dimensional silicene using density functional theory based calculations. Our results on optical response property calculations show that they strongly depend on direction of polarization of light, hence…
Recently phosphorene, monolayer honeycomb structure of black phosphorus, was experimentally manufactured and attracts rapidly growing interests. Here we investigate stability and electronic properties of honeycomb structure of arsenic…
Phosphorene and its components are highly reactive to oxygen when exposed to ambient conditions due to the presence of lone pairs of electrons on phosphorus atoms. Functionalization serves as a solution to prevent the chemical degradation…
We investigate the deformation and failure mechanisms of phosphorene sheet and nanoribbons under uniaxial tensile strain along the zigzag direction using the density functional tight-binding method. Surprisingly, twin-like deformation…
In this article, we explore the anisotropic electron energy loss spectrum (EELS) in monolayer phosphorene based on ab-initio time dependent density functional theory calculations. Similar to black phosphorous, the EELS of undoped monolayer…
We investigate the temperature effect on the electronic band structure and optical absorption property of wide-band-gap ternary nitride MgSiN$_2$ using first-principles calculations. We find that electron-phonon coupling leads to a sizable…
We analyze, using first-principles calculations and the method of invariants, the spin-orbit proximity effects in trilayer heterostructures comprising phosphorene and encapsulating WSe$_2$ monolayers. We focus on four different…
Electron wavefunctions in twisted bilayer graphene may have a strong single layer character or be intrinsically delocalized between layers, with their nature often determined by how energetically close they are to the Dirac point. In this…
We discuss the dynamical polarization, optical response in low-frequency regime under in-plane polarized driving field of the silicene. The dynamical polarization, dielectric function, and absorption of radiation in infrared region are…
First principles calculations were performed to study strain effects on band gap of armchair graphene nanoribbons (AGNRs)with different edge passivation, including H, O, and OH group. The band gap of the H-passivated AGNRs shows a nearly…
The central question in the field of 2D materials is how a material behaves when it is patterned at nanometer scale with different edge geometries. Due to the anisotropy inherent in the puckered structure, black phosphorene nanostructures…