Using a three-dimensional microscopic lattice model of a strong topological insulator (TI) we study potential impurities and vacancies in surface and subsurface positions. For all impurity locations we find impurity-induced resonance states with energy proportional to the inverse of the impurity strength, although the impurity strength needed for a low-energy resonance state increases with the depth of the impurity. For strong impurities and vacancies as deep as 15 layers into the material, resonance peaks will appear at and around the Dirac point in the surface energy spectrum, splitting the original Dirac point into two nodes located off-center. Furthermore, we study vacancy clusters buried deep inside the bulk and find zero-energy resonance states for both single and multiple-site vacancies. Only fully symmetric multiple-site vacancy clusters show resonance states expelled from the bulk gap.
We investigate single Ge and Ag impurities buried below a Cu(100) surface using low temperature scanning tunneling microscopy. The interference patterns in the local density of states are surface scattering signatures of the bulk impurities, which result from 3D Friedel oscillations and the electron focusing effect. Comparing the isoelectronic d scatterer Ag and the sp scatterer Ge allows to distinguish contributions from impurity scattering and the host. Energy-independent effective scattering phase shifts are extracted using a plane wave tight-binding model and reveal similar values for both…
The effect of electronic interactions in graphene with vacancies or resonant scatterers is investigated. We apply dynamical mean-field theory in combination with quantum Monte Carlo simulations, which allow us to treat non-perturbatively quantum fluctuations beyond Hartree-Fock approximations. The interactions narrow the width of the resonance and induce a Curie magnetic susceptibility, signaling the formation of local moments. The absence of saturation of the susceptibility at low temperatures suggests that the coupling between the local moment and the conduction electrons is ferromagnetic.
Scanning tunneling microscopy (STM) and spectroscopy (STS) in combination with density functional theory (DFT) calculations are employed to study the surface and subsurface properties of the metastable phase of the phase change material Ge$_{2}$Sb$_{2}$Te$_{5}$ as grown by molecular beam epitaxy. The (111) surface is covered by an intact Te layer, which nevertheless allows to detect the more disordered subsurface layer made of Ge and Sb atoms. Centrally, we find that the subsurface layer is significantly more ordered than expected for metastable Ge$_{2}$Sb$_{2}$Te$_{5}$. Firstly, we show that …
We report {\it ab initio} calculations of the structural, electronic and magnetic properties of a graphene monolayer substitutionally doped with Co (Co$_{sub}$) atoms. We focus in Co because among traditional ferromagnetic elements (Fe, Co and Ni), only Co$_{sub}$ atoms induce spin-polarization in graphene. Our results show the complex magnetism of Co substitutional impurites in graphene, which is mapped into simple models such as the $π$-vacancy and Heisenberg model. The links established in our work can be used to bring into contact the engineering of nanostructures with the results of $π$-m…
The conductance of a tunnel point-contact in an STM-like geometry having a single defect placed below the surface is investigated theoretically. The effect of multiple electron scattering by the defect after reflections by the metal surface is taken into account. In the approximation of s-wave scattering the dependence of the conductance on the applied voltage and the position of the defect is obtained. The results are illustrated for a model s-wave phase shift describing Kondo-resonance scattering. We demonstrate that multiple electron scattering by the magnetic impurity plays a decisive role…
The interaction of two resonant impurities in graphene has been predicted to have a long-range character with weaker repulsion when the two adatoms reside on the same sublattice and stronger attraction when they are on different sublattices. We reveal that this attraction results from a single energy level. This opens up a possibility of controlling the sign of the impurity interaction via the adjustment of the chemical potential. For many randomly distributed impurities (adatoms or vacancies) this may offer a way to achieve a controlled transition from aggregation to dispersion.
Local magnetic impurities arising from atomic vacancies in two-dimensional (2D) nanosheets are predicted to have a profound effect on charge transport due to resonant scattering, and provide a handle for enhancing thermoelectric properties through the Kondo effect. However, the effects of these impurities are often masked by external fluctuations and turbostratic interfaces, therefore, it is highly challenging to probe the correlation between magnetic impurities and thermoelectric parameters experimentally. In this work, we demonstrate that by placing Molybdenum Disulfide on a hexagonal Boron …
We investigate theoretically the effect of nearby As (arsenic) vacancies on the magnetic properties of substitutional Mn (manganese) impurities on the GaAs (110) surface, using a microscopic tight-binding model which captures the salient features of the electronic structure of both types of defects in GaAs. The calculations show that the binding energy of the Mn-acceptor is essentially unaffected by the presence of a neutral As vacancy, even at the shortest possible ${\rm V}_{\rm As}$--Mn separation. On the other hand, in contrast to a simple tip-induced-band-bending theory and in agreement wi…
We study the effects of a low concentration of adatoms or single vacancies in the linear-response transport properties of otherwise clean graphene. These impurities were treated as localized orbitals, and for each type two cases with distinct coupling symmetries were studied. For adatoms, we considered top- and hollow-site adsorbates (TOP and HS). For vacancies, we studied impurity formation by soft bond reconstruction (REC), as well as the more symmetric case of charge accumulation in unreconstructed vacancies (VAC). Our results indicate that the transport is determined by usual impurity scat…
We study the band dispersion of graphene with randomly distributed structural defects using two complementary methods, exact diagonalization of the tight-binding Hamiltonian and implementing a self-consistent T matrix approximation. We identify three distinct types of impurities resulting in qualitatively different spectra in the vicinity of the Dirac point. First, resonant impurities, such as vacancies or 585 defects, lead to stretching of the spectrum at the Dirac point with a finite density of localized states. This type of spectrum has been observed in epitaxial graphene by photoemission s…
The thermoelectric properties of cubic zincblend silicon carbide nanowires (SiCNWs) with nitrogen impurities and vacancies along [111] direction are theoretically studied by means of atomistic simulations. It is found that the thermoelectric figure of merit ZT of SiCNWs can be significantly enhanced by doping N impurities together with making Si vacancies. Aiming at obtaining a large ZT, we study possible energetically stable configurations, and disclose that, when N dopants locate at the center, a small number of Si vacancies at corners are most favored for n-type nanowires, while a large num…
Localized magnetic moments have been predicted to develop in graphene samples with vacancies or adsorbates. The interplay between such magnetic impurities and graphene's Dirac quasiparticles leads to remarkable many-body phenomena, which have so far proved elusive to experimental efforts. In this article, we study the thermodynamic, spectral and transport signatures of quantum criticality and Kondo physics of a dilute ensemble of atomic impurities in graphene. We consider vacancies and adatoms that either break or preserve graphene's $C_{3v}$ and inversion symmetries. In a neutral graphene sam…
A tight-binding approach based on the Chebyshev-Bogoliubov-de Gennes method is used to describe disordered single-layer graphene Josephson junctions. Scattering by vacancies, ripples or charged impurities is included. We compute the Josephson current and investigate the nature of multiple Andreev reflections, which induce bound states appearing as peaks in the density of states for energies below the superconducting gap. In the presence of single atom vacancies, we observe a strong suppression of the supercurrent that is a consequence of strong inter-valley scattering. Although lattice deforma…
Defects such as vacancies and impurities could have profound effects on the transport properties of thermoelectric materials. However, it is usually quite difficult to directly calculate the thermoelectric properties of defect-containing systems via first-principles method since very large supercell is required. In this work, based on the linear response theory and the kernel polynomial method, we present an efficient approach that can help to calculate the thermoelectric transport coefficients of a large system containing millions of atoms at arbitrary chemical potential and temperature. As a…
Black phosphorus (BP) is receiving significant attention because of its direct 0.4-1.5 eV layer-dependent band gap and high mobility. Because BP devices rely on exfoliation from bulk crystals, there is a need to understand native impurities and defects in the source material. In particular, samples are typically p-doped, but the source of the doping is not well understood. Here, we use scanning tunneling microscopy and spectroscopy to compare atomic defects of BP samples from two commercial sources. Even though the sources produced crystals with an order of magnitude difference in impurity ato…
This work analyses how impurities and vacancies on the surface of a graphene sample affect its optical conductivity and plasmon excitations. The disorder is analysed in the self-consistent Green's function formulation and nonlocal effects are fully taken into account. It is shown that impurities modify the linear spectrum and give rise to an impurity band whose position and width depend on the two parameters of our model, the density and the strength of impurities. The presence of the impurity band strongly influences the electromagnetic response and the plasmon losses. Furthermore, we discuss…
Topological insulators (TIs) have the singular distinction of being electronic insulators while harboring metallic, conductive surfaces. In ordinary materials, defects such as cracks and deformations are barriers to electrical conduction, intuitively making the material more electrically resistive. Peculiarly, 3D TIs should become better conductors when they are cracked because the cracks themselves, which act as conductive topological surfaces, provide additional paths for the electrical current. Significantly, for a TI material, any surface or extended defect harbors such conduction. In this…
Non-linear theory of diffusion of impurities in porous materials upon ultrasonic treatment is described. It is shown that at a defined value of deformation amplitude, an average concentration of vacancies and temperature as a result of the effect of ultrasound possibly leads to the formation of nanoclusters of vacancies and to their periodic educations in porous materials. It is shown that at a temperature smaller than some critical value, a significant growth of a diffusion coefficient is observed in porous materials.
Molybdenum disulfide is considered as one of the most promising two-dimensional semiconductors for electronic and optoelectronic device applications. So far, the charge transport in monolayer molybdenum disulfide is dominated by extrinsic factors such as charged impurities, structural defects and traps, leading to much lower mobility than the intrinsic limit. Here, we develop a facile low-temperature thiol chemistry to repair the sulfur vacancies and improve the interface, resulting in significant reduction of the charged impurities and traps. High mobility greater than 80cm2 V-1 s-1 is achiev…
Columbia University（哥伦比亚大学）；Flatiron Institute（平顿研究所）；Tel Aviv University（特拉维夫大学）；Princeton University（普林斯顿大学）；Donostia International Physics Center（圣塞巴斯蒂安国际物理中心）；IKERBASQUE, Basque Foundation for Science（伊克尔巴斯基克科学基金会）；Weizmann Institute of Science（魏茨曼科学研究所）
A combined experimental and theoretical study of doping individual Fe atoms into Bi2Se3 is presented. It is shown through a scanning tunneling microscopy study that single Fe atoms initially located at hollow sites on top of the surface (adatoms) can be incorporated into subsurface layers by thermally-activated diffusion. Angle-resolved photoemission spectroscopy in combination with ab-initio calculations suggest that the doping behavior changes from electron donation for the Fe adatom to neutral or electron acceptance for Fe incorporated into substitutional Bi sites. According to first princi…
Near-surface Defects Break Symmetry in Water Adsorption on CeO$_{2-x}$(111)
National Institute for Materials Science (NIMS)（物质材料研究机构）；Departamento de Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid（马德里自治大学凝聚态理论物理系）；Instituto de Catálisis y Petroleoquímica (CSIC)（催化与石油化工研究所（西班牙国家研究委员会））；Condensed Matter Physics Center (IFIMAC), Universidad Autónoma de Madrid（马德里自治大学凝聚态物理中心）；Graduate School of Engineering Science, Osaka University（大阪大学工学研究科）
We present a detailed numerical study of the electronic properties of single-layer graphene with resonant ("hydrogen") impurities and vacancies within a framework of noninteracting tight-binding model on a honeycomb lattice. The algorithms are based on the numerical solution of the time-dependent Schrödinger equation and applied to calculate the density of states, \textit{quasieigenstates}, AC and DC conductivities of large samples containing millions of atoms. Our results give a consistent picture of evolution of electronic structure and transport properties of functionalized graphene in a br…
In this paper, the average density of states (ADOS) with a binary alloy disorder in disordered graphene systems are calculated based on the recursion method. We observe an obvious resonant peak caused by interactions with surrounding impurities and an anti-resonance dip in ADOS curves near the Dirac point. We also find that the resonance energy (Er) and the dip position are sensitive to the concentration of disorders (x) and their on-site potentials (v). An linear relation, not only holds when the impurity concentration is low but this relation can be further extended to high impurity concentr…
