Fermi Energy EF Research Articles

Toroidal resonance based optical modulator employing hybrid graphene-dielectric metasurface.

In this paper, we demonstrate the combination of a dielectric metasurface with a graphene layer to realize a high performance toroidal resonance based optical modulator. The dielectric metasurface consists of two mirrored asymmetric silicon split-ring resonators (ASSRRs) that can support strong toroidal dipolar resonance with narrow line width (~0.77 nm) and high quality (Q)-factor (~1702) and contrast ratio (~100%). Numerical simulation results show that the transmission amplitude of the toroidal dipolar resonance can be efficiently modulated by varying the Fermi energy EF when the graphene layer is integrated with the dielectric metasurface, and a max transmission coefficient difference up to 78% is achieved indicating that the proposed hybrid graphene/dielectric metasurface shows good performance as an optical modulator. The effects of the asymmetry degree of the ASSRRs on the toroidal dipolar resonance are studied and the efficiency of the transmission amplitude modulation of graphene is also investigated. Our results may also provide potential applications in optical filter and bio-chemical sensing.

Ab initio study of electronic and optical properties of [formula omitted] doped anatase [formula omitted] (1 0 1) surface

In this paper we investigated the effects of Fe -doping of the anatase TiO2 (1 0 1) surface on the crystal structure, electronic and optical properties, and impurity formation energy by means of density functional theory (DFT). The calculations were performed by the SIESTA DFT code and were carried out by using Troullier-Martins pseudopotentials for the 12-electron valence configuration (3s23p63d24s2) of Ti atom, 6-electron valence configuration (2s22p4) of O atom and 8-electron valence configuration (3d64s2) of Fe atom. We used a double- ζ basis set including polarization functions. All calculations were spin-polarized. The mechanism of narrowing the band gap and increasing the photocatalytic activity in the visible light region, of the doped TiO2 is discussed by investigating the density of state. The band gap decreases as the concentration of the dopant increases. The Partial Density of States (PDOS) is not the same in the case of spin-up state or spin-down state. Enhanced optical absorption, for light polarized in the z direction (parallel to the surface normal) is clearly observed for Fe doped as compared to the pure anatase TiO2 and the optical absorption is found to increase with the increase in the Fe concentration. The DFT results indicate that the source of the increasing photocatalytic activity in the visible light region of the Fe doped material is due to the introduction of additional electronic states within the band gap.Since the Fe atoms are more stable in Ti substitutional lattice positions for the entire range of Fermi energy EF over the band gap, only this substitutional position is considered.We hope that our results will highlight a route to improved electronic and optical properties of anatase TiO2 for industrial applications.

Intrinsic Plasmon-Phonon Interactions in Highly Doped Graphene: ANear-Field Imaging Study.

As a two-dimensional semimetal, graphene offers clear advantages for plasmonic applications over conventional metals, such as stronger optical field confinement, in situ tunability, and relatively low intrinsic losses. However, the operational frequencies at which plasmons can be excited in graphene are limited by the Fermi energy EF, which in practice can be controlled electrostatically only up to a few tenths of an electronvolt. Higher Fermi energies open the door to novel plasmonic devices with unprecedented capabilities, particularly at mid-infrared and shorter-wave infrared frequencies. In addition, this grants us a better understanding of the interaction physics of intrinsic graphene phonons with graphene plasmons. Here, we present FeCl3-intercalated graphene as a new plasmonic material with high stability under environmental conditions and carrier concentrations corresponding to EF > 1 eV. Near-field imaging of this highly doped form of graphene allows us to characterize plasmons, including their corresponding lifetimes, over a broad frequency range. For bilayer graphene, in contrast to the monolayer system, a phonon-induced dipole moment results in increased plasmon damping around the intrinsic phonon frequency. Strong coupling between intrinsic graphene phonons and plasmons is found, supported by ab initio calculations of the coupling strength, which are in good agreement with the experimental data.

Superconductivity in a two-dimensional repulsive Rashba gas at low electron density

We study the superconducting instability and the resulting superconducting states in a two-dimensional repulsive Fermi gas with Rashba spin–orbit coupling at low electron density (namely the Fermi energy EF is lower than the energy ER of the Dirac point induced by Rashba coupling). We find that superconductivity is enhanced as the dimensionless Fermi energy () decreases, due to two reasons. First, the density of states at increases as . Second, the particle–hole bubble becomes more anisotropic, resulting in an increasing effective attraction. The superconducting state is always in the total angular momentum (or ) channel with Chern number C = 4 (or ), breaking time reversal symmetry spontaneously. Although a putative Leggett mode is expected due to the two-gap nature of the superconductivity, we find that it is always damped. More importantly, once a sufficiently large Zeeman coupling is applied to the superconducting state, the Chern number can be tuned to be ±1 and Majorana zero modes exist in the vortex cores.

Transport properties of silicene-based ferromagnetic-insulator-superconductor junction

We study the tunneling conductance of a silicene-based ferromagnet/insulator/superconductor (FIS) junction by the use of the spin-dependent Dirac-Bogoliubov de-Gennes equation. We demonstrate that the conductance spectra are strongly affected by exchange energy h, Fermi energy EF, and external perpendicular electric field Ez. In the thin barrier limit of insulator silicene IS, the zero-bias charge conductance of the FIS silicene junction oscillates as a function of barrier strength χG. It is shown that the period of oscillations changes from π/2 to π corresponding to undoped and doped silicene. Remarkably, in contrast to that of the graphene FIS junction where the conductance only vanishes at the exchange energy h=EF, here due to the buckled structure of silicene, there is a transport gap region for the range of h values and the magnitude of such a gap region can be controlled by Ez. Moreover, it is found that by appropriate choice of h and Ez, it is possible to achieve a fully spin and valley-polarized charge conductance through the FIS silicene junction. This property suggests experimentally measuring the Fermi energy of silicene.

Tuning the plasmon resonance and work function of laser-scribed chemically doped graphene

Here, we present terahertz spectroscopy study on laser scribed graphene (LSG) doped with monovalent Na+ cations (LSG/MNCs), silver nanoparticles (LSG/SNPs), and silver nanowires (LSG/SNWs), in the frequency range from 0.06 to 3 THz. The terahertz absorption peaks observed at ≈ 1.98, 2.06, 2.73, and 3.06 THz are attributed to the collective oscillations of free carriers in LSG, LSG/MNCs, LSG/SNPs, and LSG/SNWs, respectively. The plasmon peak position and Fermi energy Ef of LSG doped samples are shifted to higher energy compared to undoped LSG indicating the n-doping of graphene. The σdc and the charges concentration n show higher values in case of LSG/SNWs compared to other doped samples. This is mainly because silver nanowires create conducting paths between the neighboring graphene sheets. The charge density n of the LSG and LSG doped samples versus Ef, scales as n1/4, illustrates power-law behavior which is the signature of the two-dimensional massless Dirac electrons.

Size Effects in Transport Properties of PbSe Thin Films

This paper presents an overview and analysis of our earlier obtained experimental results on the dependences of kinetic properties of single PbSe quantum wells and PbSe-based superlattices on the PbSe layer thickness d. The observed oscillatory character of these dependences is attributed to quantum size effects due to electron or hole confinement in quantum wells. Some general regularities and factors that determine the character of these quantum size effects are established. The influence of the oxidation processes and doping on the d-dependences of the transport properties is revealed. A periodic change in the conductivity type related to quantum size oscillations is detected. It is shown that the experimentally determined values of the oscillation period Δd are in good agreement with the results of theoretical calculations based on the model of a rectangular quantum well with infinitely high walls, taking into account the dependence of the Fermi energy e F on d and the availability of subbands below e F. It is established that the Δd value for the superlattices is practically equal to the Δd value observed for the single PbSe thin film.

Shot noise and Fano factor in tunneling in three-band pseudospin-1 Dirac–Weyl systems

Tunneling through a potential barrier of height V0 in a two-dimensional system with a band structure consisting of three bands with a flat band intersecting the touching apices of two Dirac cones is studied. Results of the transmission coefficient at various incident angles, conductivity, shot noise, and Fano factor in this pseudospin-1 Dirac–Weyl system are presented and contrasted with those in graphene which is typical of a pseudospin-1/2 system. The pseudospin-1 system is found to show a higher transmission and suppressed shot noise in general. Significant differences in the shot noise and Fano factor due to the super Klein tunneling effect that allows perfect transmission at all incident angles under certain conditions are illustrated. For Fermi energy EF=V0/2, super Klein tunneling leads to a noiseless conductivity that takes on the maximum value 2e2DkF/(πh) for 0≤EF≤V0. This gives rise to a minimum Fano factor, in sharp contrast with that of a local maximum in graphene. For EF=V0, the band structure of pseudospin-1 system no longer leads to a quantized value of the conductivity as in graphene. Both the conductivity and the shot noise show a minimum with the Fano factor approaching 1/4, which is different from the value of 1/3 in graphene.

Thermoelectric properties of high power factor sulfide NiSbS and Co substitution system Ni1−xCoxSbS

This paper describes experimental and theoretical investigations of electronic and thermoelectric (TE) properties of high power factor sulfide Ni1−xCoxSbS (x = 0, 0.10, 0.20, and 0.40). For NiSbS, even in the metallic behavior, the power factor PF of NiSbS is 1.9 mW·K−2·m−1 at 300 K, which exceeds the high performance TE sulfide materials as tetrahedrites or colusites. For the Ni1−xCoxSbS system, the residual electrical resistivity ρresidual increases. However, the thermopower S decreases in comparison with NiSbS. For density functional theory (DFT) calculations, the chemical potential μ for NiSbS is located at the edge of the pseudo-gap in the electronic density of states (DOS). Electronic structure μ is located at the peak of PF, as understood by the large transmission R(E) and ∂R(E)/∂E at Fermi energy EF for NiSbS. For Co-substitution, μ shifts to the valley of PF from the peak, indicating the importance of electron filling control for TE properties.

Preparation, characterization, Raman, and terahertz spectroscopy study on carbon nanotubes, graphene nano-sheets, and onion like carbon materials

We present the optical properties of carbon nanotubes, graphene nanosheets, and onion like carbon (OLC) samples with different cages size in wide frequency range from 0.06 to 1650 THz. The samples were characterized by high resolution transmission electron microscope (HRTEM), Raman, and UV–Vis-IR-THz spectroscopy. The broad absorption bands centered at around 10, 3, 2.5, 1.5, and 1.8 THz for SWCNTs, MWCNTs, graphene nanosheets, large cages (OLC1), and small cages (OLC2) samples, respectively, are assigned to plasmon resonance due to the localization of free carriers in a finite length. For SWCNTs, both the plasmon band position and the Drude weight (D) are located at higher values as compared with MWCNTs, graphene nanosheets, and OLC sample, suggesting that the dimensionality of the system plays a major role regarding the carrier mobility of the graphene structure. The differences in the estimated values of D, the Fermi energy (Ef), and density of carriers (N) in case of OLC samples can be due to the variation in sizes of the cages and the variation of the defects in the structure of the outermost layers of cages, where each cages consist of multi-layers of graphene enclosed one into another.

On the s<sup>±</sup>-Wave Superconductivity in the Iron-Based Superconductors: A Perspective Based on a Detailed Study of Ba<sub>0.6</sub>K<sub>0.4</sub>Fe<sub>2</sub>As<sub>2</sub> via the Generalized-Bardeen-Cooper-Schrieffer Equations Incorporating Fermi Energy

Guided by the belief that Fermi energy EF (equivalently, chemical potential μ) plays a pivotal role in determining the properties of superconductors (SCs), we have recently derived μ-incorporated Generalized-Bardeen-Cooper-Schrieffer equations (GBCSEs) for the gaps (Δs) and critical temperatures (Tcs) of both elemental and composite SCs. The μ-dependent interaction parameters consistent with the values of Δs and Tcs of any of these SCs were shown to lead to expressions for the effective mass of electrons (m*) and their number density (ns), critical velocity (v0), and the critical current density j0 at T = 0 in terms of the following five parameters: Debye temperature, EF, a dimensionless construct y, the specific heat constant, and the gram-atomic volume. We could then fix the value of μ in any SC by appealing to the experimental value of its j0 and calculate the other parameters. This approach was followed for a variety of SCs—elemental, MgB2 and cuprates and, with a more accurate equation to determine y, for Nitrogen Nitride (NbN). Employing the framework given for NbN, we present here a detailed study of Ba0.6K0.4Fe2As2 (BaAs). Some of the main attributes of this SC are: it is characterized by -wave superconductivity and multiple gaps between 0 - 12 meV; its Tc ~ 37 K, but the maximum Tc of SCs in its class can exceed 50 K; EF/kTc = 4.4 (k = Boltzmann constant), and its Tc plotted against a tuning variable has a dome-like structure. After drawing attention to the fact that the -wave is an inbuilt feature of GBCSEs, we give a quantitative account of its several other features, which include the values of m*, ns, vo, and coherence length. Finally, we also deal with the issue of the stage BaAs occupies in the BCS-Bose-Einstein Condensation crossover.

Fermi surface and band structure of BiPd from ARPES studies

We present a detailed electronic structure study of the non-centrosymmetric superconductor BiPd based on our angle resolved photoemission spectroscopy (ARPES) measurements and Density Functional Theory (DFT) based calculations. We observe a high intensity distribution on the Fermi surface (FS) of this compound resulting from various electron and hole like bands which are present in the vicinity of the Fermi energy (Ef). The near Ef states are primarily composed of Bi-6p with a little admixture of Pd-4dx2−y2/zy orbitals. There are various spin-orbit split bands involved in the crossing of Ef making a complex FS. The FS mainly consists of multi sheets of three dimensions which disfavor the nesting between different sheets of the FS. Our comprehensive study elucidates that BiPd could be a s-wave multiband superconductor.

Low Carrier Density Metal Realized in Candidate Line-Node Dirac Semimetals CaAgP and CaAgAs

We study polycrystalline samples of the hexagonal pnictides, CaAgP and CaAgAs, both of which are ideal candidates for line-node Dirac semimetals. The polycrystalline samples of CaAgP and CaAgAs obtained in this study are low-carrier metals, where hole carriers are dominant. By combining the hole carrier densities estimated from Hall coefficients and the electronic structures calculated by first principles calculations, both samples are found to have a ring-torus Fermi surface, derived from a ring-shaped Dirac line node. In the phosphide sample, the Fermi energy EF is located at around the end of the linear dispersion region of the electronic bands, while the EF in the arsenide sample exists in the middle of this region, suggesting that the arsenide is a more promising system for uncovering the physics of line-node Dirac semimetals.

Effect of variations of Al content on microstructure and corrosion resistance of PEO coatings on Mg[sbnd]Al alloys

The corrosion behavior of PEO coatings of four MgAl alloys was investigated with the emphasis on the effect of Al contents in the substrates. Results indicate that the volume fraction of β phase (Mg17Al12) and interfaces of β/eutectic phase (α+β) increased with the increasing Al content, which have strong influences on the microstructure, i.e., the components and the porosity level of PEO coatings. PEO coatings were composed of two layers: an inner layer (IL) and an outer layer (OL). The differences in components of the IL can be ascribed to the enrichment of Al in β phase and eutectic phase (α+β) compared to α phase, which facilitate to form MgAl2O4. The increased defects of the IL caused by the increasing interfaces could be related to the high misfit degree and difference of Fermi energy (Ef) of components of IL. The porosity level of the PEO coatings first decreases and then increases with the increasing Al content caused by different discharging behaviors. It is found that the corrosion resistance first increases and later decreases, and resulted from microstructures of PEO coatings on different MgAl alloys.

DFT Predictions of Crystal Structure, Electronic Structure, Compressibility, and Elastic Properties of Hf–Al–C Carbides

To understand the potential for use of the Hf–Al–C ternary compounds, (HfC)nAl3C2 (Hf2Al3C4 and Hf3Al3C5) and (HfC)nAl4C3 (Hf2Al4C5 and Hf3Al4C6) were investigated using density functional theory, including crystal structure, electronic structure, compressibility, and elastic properties. The theoretical density of (HfC)nAl3C2 (4.10–4.16 g/cm3) is higher than that of (HfC)nAl4C3 (3.92–3.98 g/cm3), due to the smaller number of lighter Al–C layers. With increasing numbers of Hf–C layers, the Hf–C and Al–C bond lengths remain almost unchanged. In none of the compounds is there a gap around the Fermi energy (Ef), which implies they are metal‐like conductors. With increasing pressure, there is greater shrinkage along the c axis than the a axis. The bond stiffness increases with increasing pressure. In general, (HfC)nAl3C2 has higher elastic stiffness than (HfC)nAl4C3, with the moduli increasing with the number of Hf–C layers. The Hf–Al–C compounds as well as the brittle Zr–Al–C compounds all have low shear moduli/bulk moduli ratio (G/B) from 0.71 to 0.78, suggesting that the G/B ratio is not always a suitable measure of ductility.

Fermi level position, Coulomb gap and Dresselhaus splitting in (Ga,Mn)As

Carrier-induced nature of ferromagnetism in a ferromagnetic semiconductor, (Ga,Mn)As, offers a great opportunity to observe novel spin-related phenomena as well as to demonstrate new functionalities of spintronic devices. Here, we report on low-temperature angle-resolved photoemission studies of the valence band in this model compound. By a direct determination of the distance of the split-off band to the Fermi energy EF we conclude that EF is located within the heavy/light hole band. However, the bands are strongly perturbed by disorder and disorder-induced carrier correlations that lead to the Coulomb gap at EF, which we resolve experimentally in a series of samples, and show that its depth and width enlarge when the Curie temperature decreases. Furthermore, we have detected surprising linear magnetic dichroism in photoemission spectra of the split-off band. By a quantitative theoretical analysis we demonstrate that it arises from the Dresselhaus-type spin-orbit term in zinc-blende crystals. The spectroscopic access to the magnitude of such asymmetric part of spin-orbit coupling is worthwhile, as they account for spin-orbit torque in spintronic devices of ferromagnets without inversion symmetry.

Superconductivity versus bound-state formation in a two-band superconductor with small Fermi energy: Applications to Fe pnictides/chalcogenides and dopedSrTiO3

We analyze the interplay between superconductivity and the formation of bound pairs of fermions (BCS-BEC crossover) in 2D models of interacting fermions with small Fermi energy EF and weak attractive interaction, which extends to energies well above EF. The 2D case is special because one has to distinguish between bound state formation and superconductivity already at weak coupling. We briefly review the situation in the one-band model and then consider two different two-band models: the one with a hole and an electron band, and the one with two electron bands. In each case we obtain the bound state energy 2 E0 for two fermions in a vacuum and solve the set of coupled equations for the pairing gaps and the chemical potentials to obtain the onset temperature of the pairing, Tins and the quasiparticle dispersion. We then compute the superfluid stiffness and obtain the actual Tc. We show that, at EF >> E0 the behavior of both two-band models is BCS-like in the sense that Tc almost coincides with Tins and both are much smaller than EF. At EF < E0, the two models behave differently: in the model with two electron bands, Tins ~E0/log(E0/EF) and Tc ~EF << Tins. In between Tins and Tc the system displays preformed pair behavior. In the model with a hole and an electron band, Tins ~ Tc and both remain finite at EF=0 The preformed pair behavior still exists in this model because Tc is numerically smaller than Tins. For both models we re-express Tins in terms of the fully renormalized two-particle scattering amplitude by extending to two-band case the method pioneered by Gorkov and Melik-Barkhudarov back in 1961. We apply our results to to Nb-doped SrTiO3 and to Fe-pnictides and Fe-chalcogenides, particularly to FeSe, in which superconducting gap is comparable to the Fermi energy.

Semiclassical magnetotransport in strongly spin–orbit coupled Rashba two-dimensional electron systems

Semiclassical magnetoelectric and magnetothermoelectric transport in strongly spin–orbit coupled Rashba two-dimensional electron systems is investigated. In the presence of a perpendicular classically weak magnetic field and short-range impurity scattering, we solve the linearized Boltzmann equation self-consistently. Using the solution, it is found that when Fermi energy EF locates below the band crossing point (BCP), the Hall coefficient is a nonmonotonic function of electron density ne and not inversely proportional to ne. While the magnetoresistance (MR) and Nernst coefficient vanish when EF locates above the BCP, non-zero MR and enhanced Nernst coefficient emerge when EF decreases below the BCP. Both of them are nonmonotonic functions of EF below the BCP. The different semiclassical magnetotransport behaviors between the two sides of the BCP can be helpful to experimental identifications of the band valley regime and topological change of Fermi surface in considered systems.

Current Issues in Finite-T Density-Functional Theory and Warm-Correlated Matter †

Finite-temperature density functional theory (DFT) has become of topical interest, partly due to the increasing ability to create novel states of warm-correlated matter (WCM).Warm-dense matter (WDM), ultra-fast matter (UFM), and high-energy density matter (HEDM) may all be regarded as subclasses of WCM. Strong electron-electron, ion-ion and electron-ion correlation effects and partial degeneracies are found in these systems where the electron temperature Te is comparable to the electron Fermi energy EF. Thus, many electrons are in continuum states which are partially occupied. The ion subsystem may be solid, liquid or plasma, with many states of ionization with ionic charge Zj. Quasi-equilibria with the ion temperature Ti ≠ Te are common. The ion subsystem in WCM can no longer be treated as a passive “external potential”, as is customary in T = 0 DFT dominated by solid-state theory or quantum chemistry. Many basic questions arise in trying to implement DFT for WCM. Hohenberg-Kohn-Mermin theory can be adapted for treating these systems if suitable finite-T exchange-correlation (XC) functionals can be constructed. They are functionals of both the one-body electron density ne and the one-body ion densities ρj. Here, j counts many species of nuclei or charge states. A method of approximately but accurately mapping the quantum electrons to a classical Coulomb gas enables one to treat electron-ion systems entirely classically at any temperature and arbitrary spin polarization, using exchange-correlation effects calculated in situ, directly from the pair-distribution functions. This eliminates the need for any XC-functionals. This classical map has been used to calculate the equation of state of WDM systems, and construct a finite-T XC functional that is found to be in close agreement with recent quantum path-integral simulation data. In this review, current developments and concerns in finite-T DFT, especially in the context of non-relativistic warm-dense matter and ultra-fast matter will be presented.

Suppression of Structural Phase Transition in VO2 by Epitaxial Strain in Vicinity of Metal-insulator Transition

Mechanism of metal-insulator transition (MIT) in strained VO2 thin films is very complicated and incompletely understood despite three scenarios with potential explanations including electronic correlation (Mott mechanism), structural transformation (Peierls theory) and collaborative Mott-Peierls transition. Herein, we have decoupled coactions of structural and electronic phase transitions across the MIT by implementing epitaxial strain on 13-nm-thick (001)-VO2 films in comparison to thicker films. The structural evolution during MIT characterized by temperature-dependent synchrotron radiation high-resolution X-ray diffraction reciprocal space mapping and Raman spectroscopy suggested that the structural phase transition in the temperature range of vicinity of the MIT is suppressed by epitaxial strain. Furthermore, temperature-dependent Ultraviolet Photoelectron Spectroscopy (UPS) revealed the changes in electron occupancy near the Fermi energy EF of V 3d orbital, implying that the electronic transition triggers the MIT in the strained films. Thus the MIT in the bi-axially strained VO2 thin films should be only driven by electronic transition without assistance of structural phase transition. Density functional theoretical calculations further confirmed that the tetragonal phase across the MIT can be both in insulating and metallic states in the strained (001)-VO2/TiO2 thin films. This work offers a better understanding of the mechanism of MIT in the strained VO2 films.