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Showing papers on "Charge density published in 2015"


Journal ArticleDOI
TL;DR: A combined optical and electrical transport study on the many-body collective-order phase diagram of NbSe2 down to a thickness of one monolayer opens up a new window for search and control of collective phases of two-dimensional matter, as well as expanding the functionalities of these materials for electronic applications.
Abstract: Enhanced electron–phonon interactions in mono- and few-layer NbSe2 result in a significantly increased transition temperature of charge density waves compared with values in the bulk.

704 citations


Journal ArticleDOI
TL;DR: A theoretical and experimental study revealed the relation between charge density waves and orbital textures for different stackings in a two-dimensional layered material as mentioned in this paper, and showed that charge density wave and orbital texture can be correlated.
Abstract: A theoretical and experimental study reveals the relation between charge density waves and orbital textures for different stackings in a two-dimensional layered material.

238 citations


Journal ArticleDOI
TL;DR: It is shown that the short-ranged charge order recently reported in the normal state of YBa2Cu3Oy corresponds to a truly static modulation of the charge density, and that this modulation impacts on most electronic properties, and it appears jointly with intra-unit-cell nematic, but not magnetic, order.
Abstract: The pseudogap regime of high-temperature cuprates harbours diverse manifestations of electronic ordering whose exact nature and universality remain debated. Here, we show that the short-ranged charge order recently reported in the normal state of YBa2Cu3Oy corresponds to a truly static modulation of the charge density. We also show that this modulation impacts on most electronic properties, that it appears jointly with intra-unit-cell nematic, but not magnetic, order, and that it exhibits differences with the charge density wave observed at lower temperatures in high magnetic fields. These observations prove mostly universal, they place new constraints on the origin of the charge density wave and they reveal that the charge modulation is pinned by native defects. Similarities with results in layered metals such as NbSe2, in which defects nucleate halos of incipient charge density wave at temperatures above the ordering transition, raise the possibility that order-parameter fluctuations, but no static order, would be observed in the normal state of most cuprates if disorder were absent.

230 citations


Journal ArticleDOI
TL;DR: It is demonstrated that the intrinsic properties of atomically thin flakes are preserved by encapsulation with hexagonal boron nitride in inert atmosphere and this facile assembly method is used together with transmission electron microscopy and transport measurements to probe the nature of the 2D state and show that its conductance is dominated by discommensurations.
Abstract: The layered transition metal dichalcogenides host a rich collection of charge density wave phases in which both the conduction electrons and the atomic structure display translational symmetry breaking. Manipulating these complex states by purely electronic methods has been a long-sought scientific and technological goal. Here, we show how this can be achieved in 1T-TaS2 in the 2D limit. We first demonstrate that the intrinsic properties of atomically thin flakes are preserved by encapsulation with hexagonal boron nitride in inert atmosphere. We use this facile assembly method together with transmission electron microscopy and transport measurements to probe the nature of the 2D state and show that its conductance is dominated by discommensurations. The discommensuration structure can be precisely tuned in few-layer samples by an in-plane electric current, allowing continuous electrical control over the discommensuration-melting transition in 2D.

209 citations


Journal ArticleDOI
TL;DR: In this paper, the impact of the trapped charges on the carrier transport of MoS2-based metal-oxide-semiconductor FETs is evaluated. And the trapped charge density and time constant at different temperatures are extracted.
Abstract: The field effect transistors (FETs) based on thin layer MoS2 often have large hysteresis and unstable threshold voltage in their transfer curves, mainly due to the charge trapping at the oxide-semiconductor interface. In this paper, the charge trapping and de-trapping processes at the SiO2-MoS2 interface are studied. The trapping charge density and time constant at different temperatures are extracted. Making use of the trapped charges, the threshold voltage of the MoS2 based metal-oxide-semiconductor FETs is adjusted from 4 V to −45 V. Furthermore, the impact of the trapped charges on the carrier transport is evaluated. The trapped charges are suggested to give rise to the unscreened Coulomb scattering and/or the variable range hopping in the carrier transport of the MoS2 sheet.

201 citations


Journal ArticleDOI
Xianming He1, Hengyu Guo1, Xule Yue1, Jun Gao1, Yi Xi1, Chenguo Hu1 
TL;DR: A clear understanding of triboelectric generators with capacitor structures is presented by the investigation of polydimethylsiloxane-based composite film nanogenerators, indicating that the generator, in fact, acts as both an energy storage and output device.
Abstract: Nanogenerators with capacitor structures based on piezoelectricity, pyroelectricity, triboelectricity and electrostatic induction have been extensively investigated. Although the electron flow on electrodes is well understood, the maximum efficiency-dependent structure design is not clearly known. In this paper, a clear understanding of triboelectric generators with capacitor structures is presented by the investigation of polydimethylsiloxane-based composite film nanogenerators, indicating that the generator, in fact, acts as both an energy storage and output device. Maximum energy storage and output depend on the maximum charge density on the dielectric polymer surface, which is determined by the capacitance of the device. The effective thickness of polydimethylsiloxane can be greatly reduced by mixing a suitable amount of conductive nanoparticles into the polymer, through which the charge density on the polymer surface can be greatly increased. This finding can be applied to all the triboelectric nanogenerators with capacitor structures, and it provides an important guide to the structural design for nanogenerators. It is demonstrated that graphite particles with sizes of 20–40 nm and 3.0% mass mixed into the polydimethylsiloxane can reduce 34.68% of the effective thickness of the dielectric film and increase the surface charges by 111.27% on the dielectric film. The output power density of the triboelectric nanogenerator with the composite polydimethylsiloxane film is 3.7 W m−2, which is 2.6 times as much as that of the pure polydimethylsiloxane film.

198 citations


Journal ArticleDOI
TL;DR: In this paper, the authors realized systematic fine-tuning of the single-crystal molecular packing of five benzodifurandione-based oligo(p-phenylenevinylene) (BDOPV)-based small molecules through incorporation of electronegative fluorine atoms on the BDOPV backbone.
Abstract: Molecular packing in organic single crystals greatly influences their charge transport properties but can hardly be predicted and designed because of the complex intermolecular interactions. In this work, we have realized systematic fine-tuning of the single-crystal molecular packing of five benzodifurandione-based oligo(p-phenylenevinylene) (BDOPV)-based small molecules through incorporation of electronegative fluorine atoms on the BDOPV backbone. While these molecules all exhibit similar column stacking configurations in their single crystals, the intermolecular displacements and distances can be substantially modified by tuning of the amounts and/or the positions of the substituent fluorine atoms. Density functional theory calculations showed that the subtle differences in charge distribution or electrostatic potential induced by different fluorine substitutions play an important role in regulating the molecular packing of the BDOPV compounds. Consequently, the electronic couplings for electron transfe...

197 citations


Journal ArticleDOI
TL;DR: By allowing the electronic charge to distribute itself in an optimal way over the system, the approach can describe not only neutral but also ionized systems with unprecedented accuracy and is able to obtain chemical accuracy, i.e. errors of less than a milli Hartree per atom.
Abstract: Based on an analysis of the short-range chemical environment of each atom in a system, standard machine-learning-based approaches to the construction of interatomic potentials aim at determining directly the central quantity, which is the total energy. This prevents, for instance, an accurate description of the energetics of systems in which long-range charge transfer or ionization is important. We propose therefore not to target directly with machine-learning methods the total energy but an intermediate physical quantity, namely, the charge density, which then in turn allows us to determine the total energy. By allowing the electronic charge to distribute itself in an optimal way over the system, we can describe not only neutral but also ionized systems with unprecedented accuracy. We demonstrate the power of our approach for both neutral and ionized NaCl clusters where charge redistribution plays a decisive role for the energetics. We are able to obtain chemical accuracy, i.e., errors of less than a millihartree per atom compared to the reference density functional results for a huge data set of configurations with large structural variety. The introduction of physically motivated quantities which are determined by the short-range atomic environment via a neural network also leads to an increased stability of the machine-learning process and transferability of the potential.

182 citations


Journal ArticleDOI
TL;DR: The presented analytical model, for the first time, explicitly incorporates the role of sequence charge distribution to determine relative sizes between two sequences that vary not only in total charge composition but also in charge decoration (even when charge composition is fixed).
Abstract: A general formalism to compute configurational properties of proteins and other heteropolymers with an arbitrary sequence of charges and non-uniform excluded volume interaction is presented. A variational approach is utilized to predict average distance between any two monomers in the chain. The presented analytical model, for the first time, explicitly incorporates the role of sequence charge distribution to determine relative sizes between two sequences that vary not only in total charge composition but also in charge decoration (even when charge composition is fixed). Furthermore, the formalism is general enough to allow variation in excluded volume interactions between two monomers. Model predictions are benchmarked against the all-atom Monte Carlo studies of Das and Pappu [Proc. Natl. Acad. Sci. U. S. A. 110, 13392 (2013)] for 30 different synthetic sequences of polyampholytes. These sequences possess an equal number of glutamic acid (E) and lysine (K) residues but differ in the patterning within the sequence. Without any fit parameter, the model captures the strong sequence dependence of the simulated values of the radius of gyration with a correlation coefficient of R(2) = 0.9. The model is then applied to real proteins to compare the unfolded state dimensions of 540 orthologous pairs of thermophilic and mesophilic proteins. The excluded volume parameters are assumed similar under denatured conditions, and only electrostatic effects encoded in the sequence are accounted for. With these assumptions, thermophilic proteins are found-with high statistical significance-to have more compact disordered ensemble compared to their mesophilic counterparts. The method presented here, due to its analytical nature, is capable of making such high throughput analysis of multiple proteins and will have broad applications in proteomic studies as well as in other heteropolymeric systems.

175 citations


Journal ArticleDOI
TL;DR: In this article, it has been shown that Dirac and Weyl metals are characterized by an unusual weak-field longitudinal magnetoresistance: large, negative, and quadratic in the magnetic field.
Abstract: It has recently been found that Dirac and Weyl metals are characterized by an unusual weak-field longitudinal magnetoresistance: large, negative, and quadratic in the magnetic field. This has been shown to arise from the chiral anomaly, i.e., nonconservation of the chiral charge in the presence of external electric and magnetic fields, oriented collinearly. In this paper we report on a theory of this effect in both Dirac and Weyl metals. We demonstrate that this phenomenon contains two important ingredients. One is the magnetic-field-induced coupling between the chiral and the total (or vector, in relativistic field theory terminology) charge densities. This arises from the Berry curvature and is present in principle whenever the Berry curvature is nonzero, i.e., is nonspecific to Dirac and Weyl metals. This coupling, however, leads to a large negative quadratic magnetoresistance only when the second ingredient is present, namely when the chiral charge density is a nearly conserved quantity with a long relaxation time. This property is specific to Dirac and Weyl metals and is realized only when the Fermi energy is close to Dirac or Weyl nodes, expressing an important low-energy property of these materials, emergent chiral symmetry.

165 citations


Journal ArticleDOI
TL;DR: In this article, a model based on isothermal surface potential decay (ISPD) is proposed to study the distribution of trapped charges by considering the physical mechanism of the detrapping process.
Abstract: Space charge formation in polymeric materials can cause some serious concern in real operation, because it has significant influence on the performance of polymers. For example, space charge in some insulating materials can severely distort the electric field, even lead to materials degradation. On the contrary, in the case of its applications, space charge stored in electrets can greatly improve their properties. It is therefore important to understand trapped charge distribution in materials as it is considered to be a novel indicator for effective evaluation of aging status and electric withstanding strength of insulating materials. In this paper, a model based on isothermal surface potential decay (ISPD) is proposed to study the distribution of trapped charges by considering the physical mechanism of the detrapping process. By measuring the ISPD characteristics of polymeric materials and fitting the data according to the assumption of shallow and deep traps, the distribution of trapped charges is obtained, which may be related to the change of aggregation structure of polymers. In order to verify the model, it is used to analyze different ISPD decay curves of polypropylene (PP) and low density polyethylene (LDPE), as well as the ISPD data of PP electrets with/without pressure expanding treatment. The results show that the proposed ISPD model is effective and convenient. Two peaks are observed on the curve of the trapped charge density versus the trap level. The obtained distribution of the trapped charges in polymers can reveal the different nature of electron/hole traps and the different transportation behavior of hole/electron carriers, i.e., the electron-type traps show an inter-chain character while the character of hole-type traps is intra-chain. In addition, the distribution of trapped charge is further related to aggregation structure of PP and LDPE, as well as PP electrets with/without pressure expanding treatment.

Journal ArticleDOI
TL;DR: In this paper, the authors describe the physics of σcffff Q in quantum critical metals obtained by charge doping a strongly interacting conformal field theory and show that it satisfies an Einstein relation and controls the diffusivity of conserved charge in the metal.
Abstract: In a clean quantum critical metal, and in the absence of umklapp, most d.c. conductivities are formally infinite due to momentum conservation. However, there is a particular combination of the charge and heat currents which has a finite, universal conductivity. In this paper, we describe the physics of this conductivity σ Q in quantum critical metals obtained by charge doping a strongly interacting conformal field theory. We show that it satisfies an Einstein relation and controls the diffusivity of a conserved charge in the metal. We compute σ Q in a class of theories with holographic gravitational duals. Finally, we show how the temperature scaling of σ Q depends on certain critical exponents characterizing the quantum critical metal. The holographic results are found to be reproduced by the scaling analysis, with the charge density operator becoming marginal in the emergent low energy quantum critical theory.

Journal ArticleDOI
TL;DR: The results suggest that accurate molecular photoionization cross sections can be computed with a modified central potential model that accounts for the nonspherical charge distribution of the core by adjusting the charge in the center of the expansion.
Abstract: The calculation of absolute total cross sections requires accurate wave functions of the photoelectron and of the initial and final states of the system. The essential information contained in the latter two can be condensed into a Dyson orbital. We employ correlated Dyson orbitals and test approximate treatments of the photoelectron wave function, that is, plane and Coulomb waves, by comparing computed and experimental photoionization and photodetachment spectra. We find that in anions, a plane wave treatment of the photoelectron provides a good description of photodetachment spectra. For photoionization of neutral atoms or molecules with one heavy atom, the photoelectron wave function must be treated as a Coulomb wave to account for the interaction of the photoelectron with the +1 charge of the ionized core. For larger molecules, the best agreement with experiment is often achieved by using a Coulomb wave with a partial (effective) charge smaller than unity. This likely derives from the fact that the effective charge at the centroid of the Dyson orbital, which serves as the origin of the spherical wave expansion, is smaller than the total charge of a polyatomic cation. The results suggest that accurate molecular photoionization cross sections can be computed with a modified central potential model that accounts for the nonspherical charge distribution of the core by adjusting the charge in the center of the expansion.

Journal ArticleDOI
TL;DR: In this article, the authors performed a comprehensive comparison of several different lifetime measurement techniques on the same device in order to assess their relative accuracy, applicability to operational devices, and utility in data analysis.
Abstract: It is important to accurately measure the charge carrier lifetime, a crucial parameter that influences the collection efficiency in organic solar cells. Five transient and small perturbation experimental techniques that measure charge carrier lifetime are applied to a device composed of the polymer PDTSiTTz blended with the fullerene PCBM: time-resolved charge extraction (TRCE), transient absorption spectroscopy (TAS), photoinduced charge extraction by linearly increasing voltage (photo-CELIV), transient photovoltage, and electrochemical impedance spectroscopy. The motivation is to perform a comprehensive comparison of several different lifetime measurement techniques on the same device in order to assess their relative accuracy, applicability to operational devices, and utility in data analysis. The techniques all produce similar charge carrier lifetimes at high charge densities, despite previous suggestions that transient methods are less accurate than small perturbation ones. At lower charge densities an increase in the apparent reaction order is observed. This may be related to surface recombination at the contacts beginning to dominate, or an inhomogeneous charge distribution. A combination of TAS and TRCE appears suitable. TAS enables the investigation of recombination mechanisms at early times since it is not limited by RC (resistance-capacitance product) or charge extraction losses. Conversely, TRCE is useful particularly at low densities when other mechanisms, such as surface recombination, may occur.

Journal ArticleDOI
TL;DR: By separately tuning bulk and surface conduction channels, it is shown conclusive evidence for a model with an insulating bulk and metallic surface states, with a crossover temperature that depends solely on the relative contributions of each conduction channel.
Abstract: Bulk and surface state contributions to the electrical resistance of single-crystal samples of the topological Kondo-insulator compound SmB_{6} are investigated as a function of crystal thickness and surface charge density, the latter tuned by ionic liquid gating with electrodes patterned in a Corbino disk geometry on a single (100) surface. By separately tuning bulk and surface conduction channels, we show conclusive evidence for a model with an insulating bulk and metallic surface states, with a crossover temperature that depends solely on the relative contributions of each conduction channel. The surface conductance, on the order of 100 e^{2}/h, exhibits a field-effect mobility of 133 cm^{2}/Vs and a large carrier density of ∼2×10^{14} cm^{-2}, in good agreement with recent photoemission results. With the ability to gate modulate surface conduction by more than 25%, this approach provides promise for both fundamental and applied studies of gate-tuned devices structured on bulk crystal samples.

Journal ArticleDOI
TL;DR: This work uses turbidimetry, dynamic light scattering, light microscopy, and zeta potential measurements to show that the state of the dense phase depends on the molar ratio of HA carboxyl to CH amines, and is strongly dependent on their respective degrees of ionization, α and β.
Abstract: Hyaluronic acid (HA) and chitosan (CH) can form nanoparticles, hydrogels, microspheres, sponges, and films, all with a wide range of biomedical applications. This variety of phases reflects the multiple pathways available to HA/CH complexes. Here, we use turbidimetry, dynamic light scattering, light microscopy and zeta potential measurements to show that the state of the dense phase depends on the molar ratio of HA carboxyl to CH amines, and is strongly dependent on their respective degrees of ionization, α and β. Due to the strong charge complementarity between HA and CH, electrostatic self-assembly takes place at very acidic pH, but is almost unobservable at ionic strength (I) ≥ 1.5 M NaCl. All systems display discontinuity in the I-dependence of the turbidity, corresponding to a transition from coacervates to flocculates. An increase in either polymer chain length or charge density enhances phase separation. Remarkably, non-stoichiometric coacervate suspensions form at zeta potentials far away from zero. This result is attributed to the entropic effects of chain semi-flexibility as well as to the charge mismatch between the two biopolymers.

Journal ArticleDOI
TL;DR: This study elucidates the connection between the voltage effect on the structure of the ionic liquid layers and their lubricating properties and reveals two mechanisms of variation of the friction force with the surface charge density, consistent with recent AFM measurements.
Abstract: One of the main challenges in tribology is finding the way for an in situ control of friction without changing the lubricant. One of the ways for such control is via the application of electric fields. In this respect a promising new class of lubricants is ionic liquids, which are solvent-free electrolytes, and their properties should be most strongly affected by applied voltage. Based on a minimal physical model, our study elucidates the connection between the voltage effect on the structure of the ionic liquid layers and their lubricating properties. It reveals two mechanisms of variation of the friction force with the surface charge density, consistent with recent AFM measurements, namely via the (i) charge effect on normal and in-plane ordering in the film and (ii) swapping between anion and cation layers at the surfaces. We formulate conditions that would warrant low friction coefficients and prevent wear by resisting “squeezing-out” of the liquid under compression. These results give a background for controllable variation of friction.

Journal ArticleDOI
TL;DR: The original force field for clay materials (ClayFF) developed by Cygan et al. (J. Phys. Chem. B 2004, 108, 1255) is modified to describe negative charging of the (101) quartz surface above its point of zero charge (pH ≈ 2.0-4.5) as mentioned in this paper.
Abstract: The original force field for clay materials (ClayFF) developed by Cygan et al. (J. Phys. Chem. B 2004, 108, 1255) is modified to describe negative charging of the (101) quartz surface above its point of zero charge (pH ≈ 2.0–4.5). The modified force field adopts the scaled natural bond orbital charges derived by the quantum mechanical calculations which are used to obtain the desired surface charge density and to determine the delocalization of the charge after deprotonation of surface silanol groups. Classical molecular dynamics simulations (CMD) of the (101) surface of α-quartz with different surface charge densities (0, −0.03, −0.06, and −0.12 C m–2) are performed to evaluate the influence of the negative surface charge on interfacial water and adsorption of Na+, Rb+, and Sr2+ ions. The CMD results are compared with ab initio calculations, X-ray experiment, and the triple-layer model. The modified force field can be easily implemented in common molecular dynamics packages and used for simulations of in...

Journal ArticleDOI
TL;DR: In this article, the authors measured the flux dependence of star images and showed that the effect can be mitigated by applying the reverse charge shifts at the pixel level during image processing.
Abstract: Interaction of charges in CCDs with the already accumulated charge distribution causes both a flux dependence of the point-spread function (an increase of observed size with flux, also known as the brighter/fatter effect) and pixel-to-pixel correlations of the {Poissonian} noise in flat fields. We describe these effects in the Dark Energy Camera (DECam) with charge dependent shifts of effective pixel borders, i.e. the Antilogus et al. (2014) model, which we fit to measurements of flat-field {Poissonian} noise correlations. The latter fall off approximately as a power-law r−2.5 with pixel separation r, are isotropic except for an asymmetry in the direct neighbors along rows and columns, are stable in time, and are weakly dependent on wavelength. They show variations from chip to chip at the 20% level that correlate with the silicon resistivity. The charge shifts predicted by the model cause biased shape measurements, primarily due to their effect on bright stars, at levels exceeding weak lensing science requirements. We measure the flux dependence of star images and show that the effect can be mitigated by applying the reverse charge shifts at the pixel level during image processing. Differences in stellar size, however, remain significant due to residuals at larger distance from the centroid.

Journal ArticleDOI
TL;DR: In this paper, the electro-osmotic flow of an aqueous solution of NaCl between two parallel silicon walls is studied through a molecular dynamics simulation, and the dependence of the electric double layer (EDL) on the surface charge density is examined.
Abstract: The electro-osmotic flow of an aqueous solution of NaCl between two parallel silicon walls is studied through a molecular dynamics simulation. The objective here is to examine the dependency of the electro-osmotic flow on the surface charge density by considering the changes made in the structural properties of the electric double layer (EDL). The ion concentration, velocity profiles, and electric charge density of the electrolyte solution are investigated. Due to the partially charged atoms of the water molecules, water concentration is of a layered type near the wall. The obtained profiles revealed that an increase in the surface charge density, at low surface charges where the governing electrostatic coupling regime is Debye–Huckel, increases both the electro-osmotic velocity and the EDL thickness; whereas, a decreasing trend is observed in these two parameters in the intermediate regime. For high values of surface charge density, due to the charge inversion phenomenon, the reversed electro-osmotic flow will be generated in the channel. Results indicate that the absolute value of the reversed electro-osmotic velocity rises with an increase in the surface charge density.

Journal ArticleDOI
TL;DR: In this paper, the transient deformation of a weakly conducting (leaky dielectric) drop under a uniform DC electric field is computed via an axisymmetric boundary integral method, which accounts for surface charge convection and a finite relaxation time scale over which the drop interface charges.
Abstract: The transient deformation of a weakly conducting (‘leaky dielectric’) drop under a uniform DC electric field is computed via an axisymmetric boundary integral method, which accounts for surface charge convection and a finite relaxation time scale over which the drop interface charges. We focus on drops that attain an ultimate oblate (major axis normal to the applied field) steady-state configuration. The computations predict that as the time scale for interfacial charging increases, a shape transition from prolate deformation (major axis parallel to the applied field) to oblate deformation occurs at intermediate times due to the slow buildup of charge at the surface of the drop. Convection of surface charge towards the equator of the drop is shown to weaken the steady-state oblate deformation. Additionally, convection results in sharp shock-like variations in surface charge density near the equator of the drop. Our numerical results are then compared with an experimental system consisting of a millimetre-sized silicone oil drop suspended in castor oil. Agreement in the transient deformation is observed between our numerical results and experimental measurements for moderate electric field strengths. This suggests that both charge relaxation and charge convection are required, in general, to quantify the time-dependent deformation of leaky dielectric drops. Importantly, accurate prediction of the observed modest deformation requires a nonlinear model. Discrepancies between our numerical calculations and experimental results arise as the field strength is increased. We believe that this is due to the observed onset of rotation and three-dimensional flow at such high electric fields in the experiments, which an axisymmetric boundary integral formulation naturally cannot capture.

Journal ArticleDOI
TL;DR: The participation of a nitrogen atom acting as an electrophile in pnicogen bonding, a hitherto unexplored interaction has been established by experimental charge density analysis.
Abstract: The participation of a nitrogen atom acting as an electrophile in pnicogen bonding, a hitherto unexplored interaction has been established by experimental charge density analysis. QTAIM and NBO analyses ratify this observation.

Journal ArticleDOI
Andrew Lucas1
TL;DR: In this paper, the electrical response of a wide class of strange metal phases without quasiparticles at finite temperature and charge density, with explicitly broken translational symmetry, using holography, was studied.
Abstract: We study the electrical response of a wide class of strange metal phases without quasiparticles at finite temperature and charge density, with explicitly broken translational symmetry, using holography. The low frequency electrical conductivity exhibits a Drude peak, so long as momentum relaxation is slow. The relaxation time and the direct current conductivity are exactly equal to what is computed, independently of holography, via the memory function framework.

Journal ArticleDOI
TL;DR: In this paper, the authors studied the evolution of a spatially homogeneous, far from equilibrium, strongly coupled supersymmetric Yang-Mills plasma with a nonzero charge density or a background magnetic field.
Abstract: Using holography, we study the evolution of a spatially homogeneous, far from equilibrium, strongly coupled $$ \mathcal{N}=4 $$ supersymmetric Yang-Mills plasma with a non-zero charge density or a background magnetic field. This gauge theory problem corresponds, in the dual gravity description, to an initial value problem in Einstein-Maxwell theory with homogeneous but anisotropic initial conditions. We explore the dependence of the equilibration process on different aspects of the initial departure from equilibrium and, while controlling for these dependencies, examine how the equilibration dynamics are affected by the presence of a non-vanishing charge density or an external magnetic field. The equilibration dynamics are remarkably insensitive to the addition of even large chemical potentials or magnetic fields; the equilibration time is set primarily by the form of the initial departure from equilibrium. For initial deviations from equilibrium which are well localized in scale, we formulate a simple model for equilibration times which agrees quite well with our results.

Journal ArticleDOI
TL;DR: The accumulation of mobile ions causes space charge at interfaces in perovskite solar cells, and the dynamic process of the interface charge governs the current-voltage hysteresis.
Abstract: The accumulation of mobile ions causes space charge at interfaces in perovskite solar cells. There is a slow dynamic process of ion redistribution when the bias is changed. The interface charge affects band bending and thus the photocurrent of the solar cells. Consequently the dynamic process of the interface charge governs the current-voltage hysteresis. Very low interface charge density leads to hysteresis-free devices.

Journal ArticleDOI
TL;DR: In this article, the authors investigated the tunability of band alignment and charge localization in lateral and combined lateral-vertical heterostructures of MoS2 and WS2.
Abstract: To determine and control the spatial confinement of charge carriers is of importance for nanoscale optoelectronic device applications. Using first-principles calculations, we investigate the tunability of band alignment and charge localization in lateral and combined lateral–vertical heterostructures of MoS2 and WS2. First, we show that a type-II to type-I band alignment transition takes place when tensile strain is applied on the WS2 region. This band alignment transition is a result of the different response of the band edge states with strain and is caused by their different wave function characters. Then we show that the presence of the grain boundary introduces localized in-gap states. The boundary at the armchair interface significantly modifies the charge distribution of the valence band maximum (VBM) state, whereas in a heterostructure with tilt grain domains both conducation band maximum (CBM) and VBM are found to be localized around the grain boundary. We also found that the thickness of the con...

Journal ArticleDOI
TL;DR: A minimal model for the aqueous electron, consisting of a small water anion cluster embedded in a polarized continuum, conforms very well to experiment, suggesting it does in fact represent the dominant structural motif of the hydrated electron.
Abstract: Since its discovery over 50 years ago, the “structure” and properties of the hydrated electron have been a subject for wonderment and also fierce debate. In the present work we seriously explore a minimal model for the aqueous electron, consisting of a small water anion cluster embedded in a polarized continuum, using several levels of ab initio calculation and basis set. The minimum energy “zero Kelvin” structure found for any 4-water (or larger) anion cluster, at any post-Hartree–Fock theory level, is very similar to a recently reported embedded-DFT-in-classical-water-MD simulation (Uhlig, Marsalek, and Jungwirth, J. Phys. Chem. Lett. 2012, 3, 3071−3075), with four OH bonds oriented toward the maximum charge density in a small central “void”. The minimum calculation with just four water molecules does a remarkably good job of reproducing the resonance Raman properties, the radius of gyration derived from the optical spectrum, the vertical detachment energy, and the hydration free energy. For the first t...

Journal ArticleDOI
TL;DR: In this article, the authors derived a potential-dependent dielectric function for Au nanoparticles that accounts for changes in the physical properties contributing to the optical extinction using bias-dependent extinction measurements.
Abstract: The tunable dielectric response of Au nanoparticles under electrochemical bias can be interpreted in terms of changes in the surface charge density, surface damping, and the near-surface volume fraction of the nanoparticles that experience a modified dielectric function, as well as changes in the index of refraction of the surrounding electrolyte medium. Using experimental bias-dependent extinction measurements, we derive a potential-dependent dielectric function for Au nanoparticles that accounts for changes in the physical properties contributing to the optical extinction.

Journal ArticleDOI
TL;DR: It is shown that polar discontinuities give rise to metallic states also at inversion domain boundaries, underscoring the potential of engineering transition-metal-dichalcogenide nanostructures for manifold applications in nano- and optoelectronics, spintronics, catalysis, and solar-energy harvesting.
Abstract: We highlight the emergence of metallic states in two-dimensional transition-metal-dichalcogenide nanostructures—nanoribbons, islands, and inversion domain boundaries—as a widespread and universal phenomenon driven by the polar discontinuities occurring at their edges or boundaries. We show that such metallic states form one-dimensional wires of electrons or holes, with a free charge density that increases with the system size, up to complete screening of the polarization charge, and can also be controlled by the specific edge or boundary configurations, e.g., through chemisorption of hydrogen or sulfur atoms at the edges. For triangular islands, local polar discontinuities occur even in the absence of a total dipole moment for the island and lead to an accumulation of free carriers close to the edges, providing a consistent explanation of previous experimental observations. To further stress the universal character of these mechanisms, we show that polar discontinuities give rise to metallic states also a...

Journal ArticleDOI
TL;DR: The geometrical, energetic, and electronic parameters obtained at the SCC‐DFTB level for the small Au3SCH3 gold–thiolate compound compare very well with DFT results, and prove that the different binding situations of the sulfur atom on gold are correctly described with the current parameters.
Abstract: We present a parametrization of a self-consistent charge density functional-based tight-binding scheme (SCC-DFTB) to describe gold-organic hybrid systems by adding new Au-X (X = Au, H, C, S, N, O) parameters to a previous set designed for organic molecules. With the aim of describing gold-thiolates systems within the DFTB framework, the resulting parameters are successively compared with density functional theory (DFT) data for the description of Au bulk, Aun gold clusters (n = 2, 4, 8, 20), and Aun SCH3 (n = 3 and 25) molecular-sized models. The geometrical, energetic, and electronic parameters obtained at the SCC-DFTB level for the small Au3 SCH3 gold-thiolate compound compare very well with DFT results, and prove that the different binding situations of the sulfur atom on gold are correctly described with the current parameters. For a larger gold-thiolate model, Au25 SCH3 , the electronic density of states and the potential energy surfaces resulting from the chemisorption of the molecule on the gold aggregate obtained with the new SCC-DFTB parameters are also in good agreement with DFT results.