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arXiv2013

Electronic Structures of Graphene Layers on Metal Foil: Effect of Point Defects

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, complemented by first principle calculations, reveal that the point defects result in both the intervalley and intravalley scattering of graphene. The Fermi velocity is reduced in the vicinity area of the defect due to the enhanced scattering. Additionally, our analysis further points out that periodic point defects can tailor the electronic properties of graphene by introducing a significant bandgap, which opens an avenue towards all-graphene electronics.

cond-mat.mes-hall↗

arXiv2013

High-throughput synthesis of thermoelectric Ca$_3$Co$_4$O$_9$ films

Properties of complex oxide thin films can be tuned over a range of values as a function of mismatch, composition, orientation, and structure. Here, we report a strategy for growing structured epitaxial thermoelectric thin films leading to improved Seebeck coefficient. Instead of using single-crystal sapphire substrates to support epitaxial growth, Ca$_3$Co$_4$O$_9$ films are deposited, using the Pulsed Laser Deposition technique, onto Al$_2$O$_3$ polycrystalline substrates textured by Spark Plasma Sintering. The structural quality of the 2000 Åthin film was investigated by Transmission Electron Microscopy, while the crystallographic orientation of the grains and the epitaxial relationships were determined by Electron Back Scatter Diffraction. The use of a polycrystalline ceramic template leads to structured films that are in good local epitaxial registry. The Seebeck coefficient is about 170 $μ$V/K at 300 K, a typical value of misfit material with low carrier density. This high-throughput process, called combinatorial substrate epitaxy, appears to facilitate the rational tuning of functional oxide films, opening a route to the epitaxial synthesis of high quality complex oxides.

cond-mat.mtrl-sci↗

arXiv2013

Nanoscale capacitance: a classical charge-dipole approximation

Modeling nanoscale capacitance presents particular challenge because of dynamic contribution from electrodes, which can usually be neglected in modeling macroscopic capacitance and nanoscale conductance. We present a model to calculate capacitances of nano-gap configurations and define effective capacitances of nanoscale structures. The model is implemented by using a classical atomic charge-dipole approximation and applied to calculate capacitance of a carbon nanotube nano-gap and effective capacitance of a buckyball inside the nano-gap. Our results show that capacitance of the carbon nanotube nano-gap increases with length of electrodes which demonstrates the important roles played by the electrodes in dynamic properties of nanoscale circuits.

cond-mat.mtrl-sci↗

arXiv2013

Analysis of slope-intercept plots for arrays of electron field emitters

In electron field emission experiments, a linear relationship in plots of slope vs. intercept obtained from Fowler-Nordheim analysis is commonly observed for single tips or tip arrays. By simulating samples with many tips, it is shown here that the observed linear relationship results from the distribution of input parameters, assuming a log-normal distribution for the radius of each tip. Typically, a shift from the lower-left to the upper-right of a slope-intercept plot has been correlated with a shift in work function. However, as shown in this paper, the same effect can result from a variation in the number of emitters.

cond-mat.mes-hall↗

arXiv2013

Optimizing the spin-pumping induced inverse spin Hall voltage by crystal growth in Fe/Pt bilayers

We examine the influence of crystal growth on the spin-pumping induced inverse spin Hall effect in Fe/Pt bilayers. The morphology of the Fe/Pt interface influences the effective spin mixing conductance. The increase of growth temperature leads to smoother and larger grains at the interface that enhance the effective spin mixing conductance. The spin current injection efficiency into Pt, measured by the inverse spin Hall effect, is maximized by optimizing the epitaxy of Pt on Fe. In magnetic field dependent measurements, the presence of a strong magnetic anisotropy gives rise to two distinct inverse spin Hall effect voltage peaks.

cond-mat.mtrl-sci↗

arXiv2013

Phase Behavior of Materials with Isotropic Interactions Designed by Inverse Strategies to Favor Diamond and Simple Cubic Lattice Ground States

We use molecular simulation to construct equilibrium phase diagrams for two recently introduced model materials with isotropic, soft-repulsive pair interactions designed to favor diamond and simple cubic lattice ground states, respectively, over a wide range of densities [Jain et al., Soft Matter 9 14 (2013)]. We employ free energy based Monte Carlo simulation techniques to precisely trace the inter-crystal and fluid-crystal coexistence curves. We find that both model materials display rich polymorphic phase behavior featuring stable crystals corresponding to the target ground-state structures, as well as a variety of other crystalline (e.g., hexagonal and body-centered cubic) phases and multiple reentrant melting transitions.

cond-mat.mtrl-sci↗

arXiv2017

Electronic structure and X-ray spectroscopy of Cu$_{2}$MnAl$_{1-x}$Ga$_{x}$

We explore the electronic and related properties of Cu$_{2}$MnAl$_{1-x}$Ga$_{x}$ with a first-principles, relativistic multiscattering Green function approach. We discuss our results in relation to existing experimental data and show that the electron-core hole interaction is essential for the description of the optical spectra especially in describing the X-ray absorption and magnetic circular dichroism spectra at the L$_{2,3}$ edges of Cu and Mn.

cond-mat.dis-nn↗

arXiv2017

Enhanced IR Light Absorption in Group IV-SiGeSn Core-Shell Nanowires

Sn-containing Si and Ge alloys belong to an emerging family of semiconductors with the potential to impact group IV semiconductor devices. Indeed, the ability to independently engineer both lattice parameter and band gap holds the premise to develop enhanced or novel photonic, optoelectronic, and electronic devices. With this perspective, we present detailed investigations of the influence of Ge1-y-xSixSny layers on the optical properties of Si- and Ge-based heterostructures and nanowires. We found that adding a thin Ge1-x-ySixSny capping layer on Si or Ge greatly enhances light absorption especially in the near IR range leading to an increase in short-circuit current density. For the Ge1-y-xSixSny structure at thicknesses below 30 nm, a 14-fold increase in the short-circuit current is predicted with respect to bare Si. This enhancement decreases by reducing the capping layer thickness. Conversely, decreasing the shell thickness was found to improve the short-circuit current in Si/Ge1-y-xSixSny and Ge/Ge1-y-xSixSny core/shell nanowires. The optical absorption becomes very important when increasing the Sn content. Moreover, by exploiting optical antenna effect, these nanowires show an extreme light absorption reaching an enhancement factor, with respect to Si or Ge nanowires, on the order of ~104 in Si/Ge0.84Si0.04Sn0.12 and ~12 in Ge/Ge0.84Si0.04Sn0.12 core/shell nanowires. Furthermore, we analyzed the optical response of the addition of a dielectric capping layer consisting of Si3N4 to the Si/Ge1-y-xSixSny core-shell nanowire and found about 50% increase in short-circuit current density for a dielectric layer thickness of 45 nm and a core radius and shell thickness superior to 40 nm. The core/shell optical antenna benefits from a multiplication of enhancements contributed by leaky mode resonances in the semiconductor part and antireflection effects in the dielectric part.

cond-mat.mtrl-sci↗

arXiv2018

Neural-network Kohn-Sham exchange-correlation potential and its out-of-training transferability

We incorporate in the Kohn-Sham self consistent equation a trained neural-network projection from the charge density distribution to the Hartree-exchange-correlation potential $n \rightarrow V_{\rm Hxc}$ for possible numerical approach to the exact Kohn-Sham scheme. The potential trained through a newly developed scheme enables us to evaluate the total energy without explicitly treating the formula of the exchange-correlation energy. With a case study of a simple model we show that the well-trained neural-network $V_{\rm Hxc}$ achieves accuracy for the charge density and total energy out of the model parameter range used for the training, indicating that the property of the elusive ideal functional form of $V_{\rm Hxc}$ can approximately be encapsulated by the machine-learning construction. We also exemplify a factor that crucially limits the transferability--the boundary in the model parameter space where the number of the one-particle bound states changes--and see that this is cured by setting the training parameter range across that boundary. The training scheme and insights from the model study apply to more general systems, opening a novel path to numerically efficient Kohn-Sham potential.

physics.comp-ph↗

arXiv2018

Thermoelectric transport of GaAs, InP, and PbTe: Hybrid functional with ${\bf \it k \cdot p}$ interpolation versus scissor-corrected generalized gradient approximation

Boltzmann transport calculations based on band structures generated with density functional theory (DFT) are often used in the discovery and analysis of thermoelectric materials. In standard implementations, such calculations require dense ${\it k}$-point sampling of the Brillouin zone and are therefore typically limited to the generalized gradient approximation (GGA), whereas more accurate methods such as hybrid functionals would have been preferable. GGA variants, however, generally underestimate the band gap. While premature onset of minority carriers can be avoided with scissor corrections, the band gap also affects the band curvature. In this study, we resolved the ${\it k}$-point sampling issue in hybrid-functional based calculations by extending our recently developed ${\it k}\cdot\tilde{\it p}$ interpolation scheme [Comput. Mater. Sci. 134, 17 (2017)] to non-local one-electron potentials and spin-orbit coupling. The Seebeck coefficient generated based on hybrid functionals were found to agree better than GGA with experimental data for GaAs, InP, and PbTe. For PbTe, even the choice of hybrid functional has bearing on the interpretation of experimental data, which we attribute to the description of valley convergence of the valence band.

cond-mat.mtrl-sci↗

arXiv2013

Valley Chern Numbers and Boundary Modes in Gapped Bilayer Graphene

Electronic states at domain walls in bilayer graphene are studied by analyzing their four and two band continuum models, by performing numerical calculations on the lattice, and by using quantum geometric arguments. The continuum theories explain the distinct electronic properties of boundary modes localized near domain walls formed by interlayer electric field reversal, by interlayer stacking reversal, and by simultaneous reversal of both quantities. Boundary mode properties are related to topological transitions and gap closures which occur in the bulk Hamiltonian parameter space. The important role played by intervalley coupling effects not directly captured by the continuum model is addressed using lattice calculations for specific domain wall structures.

cond-mat.mes-hall↗

arXiv2013

Introduction to Graphene Electronics -- A New Era of Digital Transistors and Devices

The speed of silicon-based transistors has reached an impasse in the recent decade, primarily due to scaling techniques and the short-channel effect. Conversely, graphene (a revolutionary new material possessing an atomic thickness) has been shown to exhibit a promising value for electrical conductivity. Graphene would thus appear to alleviate some of the drawbacks associated with silicon-based transistors. It is for this reason why such a material is considered one of the most prominent candidates to replace silicon within nano-scale transistors. The major crux here, is that graphene is intrinsically gapless, and yet, transistors require a band-gap pertaining to a well-defined ON/OFF logical state. Therefore, exactly as to how one would create this band-gap in graphene allotropes is an intensive area of growing research. Existing methods include nano-ribbons, bilayer and multi-layer structures, carbon nanotubes, as well as the usage of the graphene substrates. Graphene transistors can generally be classified according to two working principles. The first is that a single graphene layer, nanoribbon or carbon nanotube can act as a transistor channel, with current being transported along the horizontal axis. The second mechanism is regarded as tunneling, whether this be band-to-band on a single graphene layer, or vertically between adjacent graphene layers. The high-frequency graphene amplifier is another talking point in recent research, since it does not require a clear ON/OFF state, as with logical electronics. This paper reviews both the physical properties and manufacturing methodologies of graphene, as well as graphene-based electronic devices, transistors, and high-frequency amplifiers from past to present studies. Finally, we provide possible perspectives with regards to future developments.

cond-mat.mtrl-sci↗

arXiv2012

Infra-red reflectance and emissivity spectra of nanodiamonds

Reflectance and emissivity spectra of nanodiamonds powder were measured in a dedicated setup at temperatures up to 873 K. The spectra are characterised by presence of sharp bands due to surface-bound functional groups. Thermal desorption of oxygen-containing groups lead to corresponding spectral changes. The maximal emissivity of nanodiamond powder reaches 0.985.

cond-mat.mtrl-sci↗

arXiv2012

Magnetic properties of BiFeO3 micro-cubes synthesized by microwave agitation

In this report we present results of magnetization measurements and investigation of aging and memory effect in bismuth ferrite multiferroic micro-cubes obtained by means of simple microwave synthesis procedure. It is found that difference between FC and ZFC magnetizations appears at the temperature of freezing of ferromagnetic domain walls. The decay of the magnetic moment vs. time described by power-law relation and the absence of memory effect indicate domain growth mechanism rather than the spin-glass phase.

cond-mat.mtrl-sci↗

arXiv2013

Magneto-Optical Effects Enhancement in DMS Layers Utilizing 1-D Photonic Crystal

We propose a theoretical design of a structure combining a diluted magnetic semiconductor (DMS) layer with one-dimensional photonic crystal and show that it allows for a sizable (a few-fold) enhancement of the magneto-optical Kerr effect (MOKE) magnitude. We base our calculations on the transfer matrix method assuming realistic, and optimal with respect to a sample growth, parameters. We investigate representative cases of (Ga,Mn)N or (Cd,Mn)Te DMS layers deposited on the top of a respectively GaN- or CdTe-based distributed Bragg reflector, and highlight the applicability of the proposed design for both: III-V wurtzite and II-VI zinc-blende DMS.

cond-mat.mtrl-sci↗

arXiv2012

Correlated Electron Materials and Field Effect Transistors for Logic: A Review

Correlated electron systems are among the centerpieces of modern condensed matter sciences, where many interesting physical phenomena, such as metal-insulator transition and high-Tc superconductivity appear. Recent efforts have been focused on electrostatic doping of such materials to probe the underlying physics without introducing disorder as well as to build field-effect transistors that may complement conventional semiconductor metal-oxide-semiconductor field effect transistor (MOSFET) technology. This review focuses on metal-insulator transition mechanisms in correlated electron materials and three-terminal field effect devices utilizing such correlated oxides as the channel layer. We first describe how electron-disorder interaction, electron-phonon interaction and/or electron correlation in solids could modify the electronic properties of materials and lead to metal-insulator transitions. Then we analyze experimental efforts toward utilizing these transitions in field effect transistors and their underlying principles. It is pointed out that correlated electron systems show promise among these various materials displaying phase transitions for logic technologies. Furthermore, novel phenomena emerging from electronic correlation could enable new functionalities in field effect devices. We then briefly review unconventional electrostatic gating techniques, such as ionic liquid gating and ferroelectric gating, which enables ultra large carrier accumulation density in the correlated materials which could in turn lead to phase transitions. The review concludes with a brief discussion on the prospects and suggestions for future research directions in correlated oxide electronics for information processing.

cond-mat.str-el↗

arXiv2013

Mechanics and Tunable Bandgap by Straining in Single-Layer Hexagonal Boron-Nitride

Current interest in two-dimensional materials extends from graphene to others systems like single-layer hexagonal boron-nitride (h-BN), for the possibility of making heterogeneous structures to achieve exceptional properties that cannot be realized in graphene.The electrically insulating h-BN and semi-metal graphene may open good opportunities to realize a semiconductor by manipulating the morphology and composition of such heterogeneous structures.Here we report the mechanical properties of h-BN and its band structures tuned by mechanical straining by using the density functional theory calculations.The elastic properties, both the Young's modulus and bending rigidity for h-BN, are isotropic.We reveal that there is a bi-linear dependence of band gap on the applied tensile strains in h-BN. Mechanical strain can tune single-layer h-BN from an insulator to a semiconductor, with a band gap in the 4.7eV to 1.5eV range.

cond-mat.mtrl-sci↗

arXiv2012

Magnetic field strength influence on the reactive magnetron sputter deposition of Ta2O5

Reactive magnetron sputtering enables the deposition of various thin films to be used for protective as well as optical and electronic applications. However, progressing target erosion during sputtering results in increased magnetic field strengths at the target surface. Consequently, the glow discharge, the target poisoning, and hence the morphology, crystal structure and stoichiometry of the prepared thin films are influenced. Therefore, these effects were investigated by varying the cathode current Im between 0.50 and 1.00 A, the magnetic field strength B between 45 and 90 mT, and the O2/(Ar+O2) flow rate ratio between 0 and 100%. With increasing oxygen flow ratio a sub-stoichiometric TaOx oxide forms at the metallic Ta target surface which further transfers to a non-conductive tantalum pentoxide Ta2O5, impeding a stable DC glow discharge. These two transition zones (from Ta to TaOx and from TaOx to Ta2O5) shift to higher oxygen flow rates for increasing target currents. Contrary, increasing the magnetic field strength (e.g., due to sputter erosion) mainly shifts the TaOx to Ta2O5 transition to lower oxygen flow rates while marginally influencing the Ta to TaOx transition. To allow for a stable DC glow discharge (and to suppress the formation of non-conductive Ta2O5 at the target) even at a flow rate ratio of 100% either a high target current (Im >= 1 A) or a low magnetic field strength (B <= 60 mT) is necessary. These conditions are required to prepare stoichiometric and fully crystalline Ta2O5 films. Our investigations clearly demonstrate the importance of the magnetic field strength, which changes during sputter erosion, on the target poisoning and the resulting film quality.

cond-mat.mtrl-sci↗