相关论文: Defect in Phosphorene
Using hybrid density functional theory combined with a semiempirical van der Waals dispersion correction, we have investigated the structural and electronic properties of vacancies and self-interstitials in defective few-layer phosphorene.…
Imperfections in the crystal structure, such as point defects, can strongly modify the optical and transport properties of materials. Here, we study the effect of point defects on the optical and DC conductivities of single layers of…
Here we report a facile method to generate a high density of point defects in graphene on metal foil and show how the point defects affect the electronic structures of graphene layers. Our scanning tunneling microscopy (STM) measurements,…
With reduced degrees of freedom, structural defects are expected to play a greater role in two-dimensional materials in comparison to their bulk counterparts. In particular, mechanical strength, electronic properties, and chemical…
By means of a multi-scale first-principles approach, a description of the local electronic structure of two-dimensional and narrow phosphorene sheets with various types of modifications is presented. First, a rational argument based on the…
Phosphorene is emerging as a promising 2D semiconducting material with a direct band gap and high carrier mobility. In this paper, we examine the role of the extrinsic point defects including surface adatoms in modifying the electronic…
The electronic properties of Fe-based superconductors are drastically affected by deformations on their crystal structure introduced by doping and pressure. Here we study single crystals of FeSe$_{1-x}$S$_{x}$ and reveal that local crystal…
Pair density waves (PDWs) are a inhomogeneous superconducting states whose Cooper pairs possess a finite momentum resulting in a oscillatory gap in space, even in the absence of an external magnetic field. There is growing evidence for the…
Density functional theory (DFT) is widely used to study defects in monolayer graphene with a view to applications ranging from water filtration to electronics to investigation of radiation damage in graphite moderators. To assess the…
We study the stability and evolution of various elastic defects in a flat graphene sheet and the electronic properties of the most stable configurations. Two types of dislocations are found to be stable: "glide" dislocations consisting of…
Defects are ubiquitous in solids and strongly influence materials' mechanical and functional properties. However, non-destructive characterization and quantification of defects, especially when multiple types coexist, remain a long-standing…
Properties of semiconductors are largely defined by crystal imperfections including native defects. Van der Waals (vdW) semiconductors, a newly emerged class of materials, are no exception: defects exist even in the purest materials and…
The influence of intrinsic defects of 1T-TaS2 on charge density waves (CDW) is studied using scanning tunneling microscopy and spectroscopy (STM, STS), angle-resolved photoelectron spectroscopy (ARPES), and density functional theory (DFT).…
The newly synthesized two-dimensional polyaniline (C3N) is structurally similar to graphene, and has interesting electronic, magnetic, optical, and thermal properties. Motivated by the fact that point defects in graphene give rise to…
The mechanical behaviors of monolayer black phosphorene (MBP) are explored by molecular dynamics (MD) simulations using reactive force field. It is revealed that the temperature and strain rate have significant influence on mechanical…
The phonon density of states (DOS) of graphene with different types of point defects (carbon isotopes, substitution atoms, vacancies) is considered. Using a solvable model which is based on the harmonic approximation and the assumption that…
We present a microscopic investigation of frequently observed impurity-induced states in stoichiometric LiFeAs using low temperature scanning tunneling microscopy and spectroscopy (STM/STS). Our data reveal seven distinct well defined…
The influence of atomic vacancy defects at different concentrations on electronic properties of MoS$_2$ and WS$_2$ monolayers is studied by means of Slater-Koster tight-binding model with non-orthogonal $sp^3d^5$ orbitals and including the…
In materials science, point defects play a crucial role in materials properties. This is particularly well known for the wide band gap insulators where the defect formation/compensation determines the equilibrium Fermi level and generally…
We study the properties of localized vibrational modes associated with structural defects in a sheet of graphene. For the example of the Stone-Wales defects, one- and two-atom vacancies, many-atom linear vacancies, and adatoms in a…