Macro-Modelling of Laser Micro-Joints for Understanding Joint Strength in Electric Vehicle Battery Interconnects.

Laser micro-welding is increasingly being used to produce electrically conductive joints within a battery module of an automotive battery pack. To understand the joint strength of these laser welds at an early design stage, micro-joints are required to be modelled. Additionally, structural modelling of the battery module along with the electrical interconnects is important for understanding the crash safety of electric vehicles. Fusion zone based micro-modelling of laser welding is not a suitable approach for structural modelling due to the computational inefficiency and the difficulty of integrating with the module model. Instead, a macro-model which computationally efficient and easy to integrate with the structural model can be useful to replicate the behaviour of the laser weld. A macro-modelling approach was adopted in this paper to model the mechanical behaviour of laser micro-weld. The simulations were based on 5 mm diameter circular laser weld and developed from the experimental data for both the lap shear and T-peel tests. This modelling approach was extended to obtain the joint strengths for 3 mm diameter circular seams, 5 mm and 10 mm linear seams. The predicted load-displacement curves showed a close agreement with the test data.

Intrinsic staggered spin-orbit torque for the electrical control of antiferromagnets - application to CrI3.

Spin-orbit torque enables the electrical control of the orientation of ferromagnets' or antiferromagnets' order parameter. In this work we consider antiferromagnets in which the magnetic sublattices are connected by inversion+time reversal symmetry, and in which the exchange and anisotropy energies are similar in magnitude. We identify the staggered dampinglike spin-orbit torque as the key mechanism for electrical excitation of the Néel vector for this case. To illustrate this scenario, we examine the 2-d Van der Waals antiferromagnetic bilayer CrI3, in the n-doped regime. Using a combination of first-principles calculations of the spin-orbit torque and an analysis of the ensuing spin dynamics, we show that the deterministic electrical switching of the Néel vector is the result of dampinglike spin-orbit torque which is staggered on the magnetic sublattices.

Coherent Spin Pumping in a Strongly Coupled Magnon-Magnon Hybrid System.

We experimentally identify coherent spin pumping in the magnon-magnon hybrid modes of yttrium iron garnet/permalloy (YIG/Py) bilayers. By reducing the YIG and Py thicknesses, the strong interfacial exchange coupling leads to large avoided crossings between the uniform mode of Py and the spin wave modes of YIG enabling accurate determination of modification of the linewidths due to the dampinglike torque. We identify additional linewidth suppression and enhancement for the in-phase and out-of-phase hybrid modes, respectively, which can be interpreted as concerted dampinglike torque from spin pumping. Furthermore, varying the Py thickness shows that both the fieldlike and dampinglike couplings vary like 1/sqrt[t_{Py}], verifying the prediction by the coupled Landau-Lifshitz equations.

Circular photogalvanic spectroscopy of Rashba splitting in 2D hybrid organic-inorganic perovskite multiple quantum wells.

The two-dimensional (2D) Ruddlesden-Popper organic-inorganic halide perovskites such as (2D)-phenethylammonium lead iodide (2D-PEPI) have layered structure that resembles multiple quantum wells (MQW). The heavy atoms in 2D-PEPI contribute a large spin-orbit coupling that influences the electronic band structure. Upon breaking the inversion symmetry, a spin splitting ('Rashba splitting') occurs in the electronic bands. We have studied the spin splitting in 2D-PEPI single crystals using the circular photogalvanic effect (CPGE). We confirm the existence of Rashba splitting at the electronic band extrema of 35±10 meV, and identify the main inversion symmetry breaking direction perpendicular to the MQW planes. The CPGE action spectrum above the bandgap reveals spin-polarized photocurrent generated by ultrafast relaxation of excited photocarriers separated in momentum space. Whereas the helicity dependent photocurrent with below-gap excitation is due to spin-galvanic effect of the ionized spin-polarized excitons, where spin polarization occurs in the spin-split bands due to asymmetric spin-flip.

Imaging the valley and orbital Hall effect in monolayer MoS2.

The topological properties of a material's electronic structure are encoded in its Berry curvature, a quantity which is intimately related to the transverse electrical conductivity. In transition metal dichalcogenides with broken inversion symmetry, the nonzero Berry curvature results in a valley Hall effect. In this paper we identify a previously unrecognized consequence of Berry curvature in these materials: an electric field-induced change in the electrons' charge density orientation. We use first principles calculations to show that measurements of the electric field-induced change in the charge density or local density of states in MoS2 can be used to measure its energy-dependent valley and orbital Hall conductivity.

Theory of Current-Induced Angular Momentum Transfer Dynamics in Spin-Orbit Coupled Systems.

Motivated by the importance of understanding various competing mechanisms to the current-induced spin-orbit torque on magnetization in complex magnets, we develop a theory of current-induced spin-orbital coupled dynamics in magnetic heterostructures. The theory describes angular momentum transfer between different degrees of freedom in solids, e.g., the electron orbital and spin, the crystal lattice, and the magnetic order parameter. Based on the continuity equations for the spin and orbital angular momenta, we derive equations of motion that relate spin and orbital current fluxes and torques describing the transfer of angular momentum between different degrees of freedom, achieved in a steady state under an applied external electric field. We then propose a classification scheme for the mechanisms of the current-induced torque in magnetic bilayers. We evaluate the sources of torque using density functional theory, effectively capturing the impact of the electronic structure on these quantities. We apply our formalism to two different magnetic bilayers, Fe/W(110) and Ni/W(110), which are chosen such that the orbital and spin Hall effects in W have opposite sign and the resulting spin- and orbital-mediated torques can compete with each other. We find that while the spin torque arising from the spin Hall effect of W is the dominant mechanism of the current-induced torque in Fe/W(110), the dominant mechanism in Ni/W(110) is the orbital torque originating in the orbital Hall effect of the non-magnetic substrate. Thus the effective spin Hall angles for the total torque are negative and positive in the two systems. Our prediction can be experimentally identified in moderately clean samples, where intrinsic contributions dominate. This clearly demonstrates that our formalism is ideal for studying the angular momentum transfer dynamics in spin-orbit coupled systems as it goes beyond the "spin current picture" by naturally incorporating the spin and orbital degrees of freedom on an equal footing. Our calculations reveal that, in addition to the spin and orbital torque, other contributions such as the interfacial torque and self-induced anomalous torque within the ferromagnet are not negligible in both material systems.

Unconventional spin-orbit torque in transition metal dichalcogenide/ferromagnet bilayers from first-principles calculations.

Motivated by recent observations of unconventional out-of-plane dampinglike torque in WTe2/Permalloy bilayer systems, we calculate the spin-orbit torque generated in two-dimensional transition metal dichalcogenide (TMD)/ferromagnet heterostructures using first-principles methods and linear response theory. Our numerical calculation of spin-orbit torques in WTe2/Co and MoTe2/Co heterostructures shows both conventional and novel dampinglike torkances (torque per electric field) with comparable magnitude, around one hundred ℏ/2e (Ω · cm)-1, for an electric-field applied perpendicular to the mirror plane of the TMD layer. To gain further insight into the source of dampinglike torque, we compute the spin current flux between the TMD and Co layers and find good agreement between the two quantities. This indicates that the conventional picture of dampinglike spin-orbit torque, whereby the torque results from the spin Hall effect plus spin transfer torque, largely applies to TMD/Co bilayer systems.

Unveiling Defect-Mediated Charge-Carrier Recombination at the Nanometer Scale in Polycrystalline Solar Cells.

Solar cells made of polycrystalline thin-films can outperform their single-crystalline counterparts despite the presence of grain boundaries (GBs). To unveil the influence of GBs, high spatial resolution characterization techniques are needed to measure local properties in their vicinity. However, results obtained using single technique may provide limited aspects about the GB effect. Here, we employ two techniques, near-field scanning photocurrent microscopy (NSPM) and scanning transmission electron microscope based cathodoluminescence spectroscopy (STEM-CL), to characterize CdTe solar cells at the nanoscale. The signal contrast from the grain interiors (GIs) to the GBs, for high-efficiency cells where CdTe is deposited at a high substrate temperature (500 °C) and treated by CdCl2, is found reverse from one technique to another. NSPM reveals increased photocurrents at the GBs, while STEM-CL shows reduced CL intensity and energy redshifts of the spectral peak at the GBs. The results are attributed to the increased nonradiative recombination and the band bending mediated by the surface defects and the shallow-level defects at GBs, respectively. We discuss the advantages of sample geometry for room-temperature STEM-CL and present numerical simulations as well as analytical models to extract the ratio of GB recombination velocity to minority carrier diffusivity that can be used for evaluating the GB effect in other polycrystalline solar cells.

Anomalous spin-orbit torques in magnetic single-layer films.

The spin Hall effect couples charge and spin transport1-3, enabling electrical control of magnetization4,5. A quintessential example of spin-Hall-related transport is the anomalous Hall effect (AHE)6, first observed in 1880, in which an electric current perpendicular to the magnetization in a magnetic film generates charge accumulation on the surfaces. Here, we report the observation of a counterpart of the AHE that we term the anomalous spin-orbit torque (ASOT), wherein an electric current parallel to the magnetization generates opposite spin-orbit torques on the surfaces of the magnetic film. We interpret the ASOT as being due to a spin-Hall-like current generated with an efficiency of 0.053 ± 0.003 in Ni80Fe20, comparable to the spin Hall angle of Pt7. Similar effects are also observed in other common ferromagnetic metals, including Co, Ni and Fe. First-principles calculations corroborate the order of magnitude of the measured values. This work suggests that a strong spin current with spin polarization transverse to the magnetization can be generated within a ferromagnet, despite spin dephasing8. The large magnitude of the ASOT should be taken into consideration when investigating spin-orbit torques in ferromagnetic/non-magnetic bilayers.

Sesame: a 2-dimensional solar cell modeling tool.

This work introduces a new software package "Sesame" for the numerical computation of classical semiconductor equations. It supports 1 and 2-dimensional systems and provides tools to easily implement extended defects such as grain boundaries or sample surfaces. Sesame is designed to facilitate fast exploration of the system parameter space and to visualize local charge transport properties. Sesame has been benchmarked against other software packages, and results for single crystal and polycrystalline CdS-CdTe heterojunctions are presented. Sesame is distributed as a Python package or as a standalone GUI application, and is available at https://pages.nist.gov/sesame/.

The effect of luminescent coupling on modulated photocurrent measurements in multijunction solar cells.

Luminescent coupling in multijunction solar cells has a major impact on device response, and its impact on current-voltage and quantum efficiency measurements is well established. However, the role of luminescent coupling in more advanced characterization techniques such as modulated photocurrent spectroscopy is virtually unknown. Here we present measurements of the frequency-dependent photocurrent of a triple junction solar cell with significant coupling between adjacent junctions. We develop an equivalent circuit model that includes luminescent coupling which shows good agreement with the measured frequency response. The model also shows how the system response can elucidate the type of charge carrier recombination in these III-V semiconductor materials.

From Microparticles to Nanowires and Back: Radical Transformations in Plated Li Metal Morphology Revealed via in Situ Scanning Electron Microscopy.

Li metal is the preferred anode material for all-solid-state Li batteries. However, a stable plating and stripping of Li metal at the anode-solid electrolyte interface remains a significant challenge particularly at practically feasible current densities. This problem usually relates to high and/or inhomogeneous Li-electrode-electrolyte interfacial impedance and formation and growth of high-aspect-ratio dendritic Li deposits at the electrode-electrolyte interface, which eventually shunt the battery. To better understand details of Li metal plating, we use operando electron microscopy and Auger spectroscopy to probe nucleation, growth, and stripping of Li metal during cycling of a model solid-state Li battery as a function of current density and oxygen pressure. We find a linear correlation between the nucleation density of Li clusters and the charging rate in an ultrahigh vacuum, which agrees with a classical nucleation and growth model. Moreover, the trace amount of oxidizing gas (≈10-6 Pa of O2) promotes the Li growth in a form of nanowires due to a fine balance between the ion current density and a growth rate of a thin lithium-oxide shell on the surface of the metallic Li. Interestingly, increasing the partial pressure of O2 to 10-5 Pa resumes Li plating in a form of 3D particles. Our results demonstrate the importance of trace amounts of preexisting or ambient oxidizing species on lithiation processes in solid-state batteries.

Thermally driven anomalous Hall effect transitions in FeRh.

Materials exhibiting controllable magnetic phase transitions are currently in demand for many spintronics applications. Here we investigate from first principles the electronic structure and intrinsic anomalous Hall, spin Hall and anomalous Nernst response properties of the FeRh metallic alloy which undergoes a thermally driven antiferromagnetic-to-ferromagnetic phase transition. We show that the energy band structures and underlying Berry curvatures have important signatures in the various Hall effects. Specifically, the suppression of the anomalous Hall and Nernst effects in the AFM state and a sign change in the spin Hall conductivity across the transition are found. It is suggested that the FeRh can be used a spin current detector capable of differentiating the spin Hall effect from other anomalous transverse effects. The implications of this material and its thermally driven phases as a spin current detection scheme are also discussed.

Optical spin transfer and spin-orbit torques in thin film ferromagnets.

We study the optically induced torques in thin film ferromagnetic layers under excitation by circularly polarized light. We study cases both with and without Rashba spin-orbit coupling using a 4-band model. In the absence of Rashba spin-orbit coupling, we derive an analytic expression for the optical torques, revealing the conditions under which the torque is mostly derived from optical spin transfer torque (i.e. when the torque is along the direction of optical angular momentum), versus when the torque is derived from the inverse Faraday effect (i.e. when the torque is perpendicular to the optical angular momentum). We find the optical spin transfer torque dominates provided that the excitation energy is far away from band edge transitions, and the magnetic exchange splitting is much greater than the lifetime broadening. For the case with large Rashba spin-orbit coupling and out-of-plane magnetization, we find the torque is generally perpendicular to the photon angular momentum and is ascribed to an optical Edelstein effect.

Giant Rashba splitting in 2D organic-inorganic halide perovskites measured by transient spectroscopies.

Two-dimensional (2D) layered hybrid organic-inorganic halide perovskite semiconductors form natural "multiple quantum wells" that have strong spin-orbit coupling due to the heavy elements in their building blocks. This may lead to "Rashba splitting" close to the extrema in the electron bands. We have used a plethora of ultrafast transient, nonlinear optical spectroscopies and theoretical calculations to study the primary (excitons) and long-lived (free carriers) photoexcitations in thin films of 2D perovskite, namely, (C6H5C2H4NH3)2PbI4. The density functional theory calculation shows the occurrence of Rashba splitting in the plane perpendicular to the 2D barrier. From the electroabsorption spectrum and photoinduced absorption spectra from excitons and free carriers, we obtain a giant Rashba splitting in this compound, with energy splitting of (40 ± 5) meV and Rashba parameter of (1.6 ± 0.1) eV·Å, which are among the highest Rashba splitting size parameters reported so far. This finding shows that 2D hybrid perovskites have great promise for potential applications in spintronics.

Depletion region surface effects in electron beam induced current measurements.

Electron beam induced current (EBIC) is a powerful characterization technique which offers the high spatial resolution needed to study polycrystalline solar cells. Current models of EBIC assume that excitations in the p-n junction depletion region result in perfect charge collection efficiency. However we find that in CdTe and Si samples prepared by focused ion beam (FIB) milling, there is a reduced and nonuniform EBIC lineshape for excitations in the depletion region. Motivated by this, we present a model of the EBIC response for excitations in the depletion region which includes the effects of surface recombination from both charge-neutral and charged surfaces. For neutral surfaces we present a simple analytical formula which describes the numerical data well, while the charged surface response depends qualitatively on the location of the surface Fermi level relative to the bulk Fermi level. We find the experimental data on FIB-prepared Si solar cells is most consistent with a charged surface, and discuss the implications for EBIC experiments on polycrystalline materials.

Antiferromagnetic Domain Wall Motion Driven by Spin-Orbit Torques.

We theoretically investigate the dynamics of antiferromagnetic domain walls driven by spin-orbit torques in antiferromagnet-heavy-metal bilayers. We show that spin-orbit torques drive antiferromagnetic domain walls much faster than ferromagnetic domain walls. As the domain wall velocity approaches the maximum spin-wave group velocity, the domain wall undergoes Lorentz contraction and emits spin waves in the terahertz frequency range. The interplay between spin-orbit torques and the relativistic dynamics of antiferromagnetic domain walls leads to the efficient manipulation of antiferromagnetic spin textures and paves the way for the generation of high frequency signals from antiferromagnets.

Interfacial magnetic anisotropy from a 3-dimensional Rashba substrate.

We study the magnetic anisotropy which arises at the interface between a thin film ferromagnet and a 3-d Rashba material. We use a tight-binding model to describe the bilayer, and the 3-d Rashba material characterized by the spin-orbit strength α and the direction of broken bulk inversion symmetry n̂. We find an in-plane uniaxial anisotropy in the z × n̂ direction, where z is the interface normal. For realistic values of α, the uniaxial anisotropy is of a similar order of magnitude as the bulk magnetocrystalline anisotropy. Evaluating the uniaxial anisotropy for a simplified model in 1-d shows that for small band filling, the in-plane easy axis anisotropy scales as α4 and results from a twisted exchange interaction between the spins in the 3-d Rashba material and the ferromagnet. For a ferroelectric 3-d Rashba material, n̂ can be controlled with an electric field, and we propose that the interfacial magnetic anisotropy could provide a mechanism for electrical control of the magnetic orientation.

k-asymmetric spin-splitting at the interface between transition metal ferromagnets and heavy metals.

We systematically investigate the spin-orbit coupling-induced band splitting originating from inversion symmetry breaking at the interface between a Co monolayer and 4d (Tc, Ru, Rh, Pd, and Ag) or 5d (Re, Os, Ir, Pt, and Au) transition metals. In spite of the complex band structure of these systems, the odd-in-k spin splitting of the bands displays striking similarities with the much simpler Rashba spin-orbit coupling picture. While we do not find salient correlations between the interfacial magnetic anisotropy and the odd-in-k spin-splitting of the bands, we establish a clear connection between the overall strength of the band splitting and the charge transfer between the d-orbitals at the interface. Furthermore, we show that the spin splitting of the Fermi surface scales with the induced orbital moment, weighted by the spin-orbit coupling.

Optical Spintronics in Organic-Inorganic Perovskite Photovoltaics.

Organic-inorganic halide CH3NH3PbI3 solar cells have attracted enormous attention in recent years due to their remarkable power conversion efficiency. When inversion symmetry is broken, these materials should exhibit interesting spin-dependent properties as well, owing to their strong spin-orbit coupling. In this work, we consider the spin-dependent optical response of CH3NH3PbI3. We first use density functional theory to compute the ballistic spin current generated by absorption of unpolarized light. We then consider diffusive transport of photogenerated charge and spin for a thin CH3NH3PbI3 layer with a passivated surface and an Ohmic, non-selective contact. The spin density and spin current are evaluated by solving the drift-diffusion equations for a simplified 3-dimensional Rashba model of the electronic structure of the valence and conduction bands. We provide analytic expressions for the photon flux required to induce measurable spin densities, and propose that these spin densities can provide useful information about the role of grain boundaries in the photovoltaic behavior of these materials. We also discuss the prospects for measuring the optically generated spin current with the inverse spin Hall effect.