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Scalable Variable Charge Molecular Dynamics Simulations of Metal-Oxide Systems

Interfaces between metals and oxides are an important feature in many technologically relevant materials, e.g., oxidation of metal surfaces, oxide-dispersion strengthened (ODS) alloys, dielectric components, and thermal barrier coatings among others. Experimental studies of such interfaces are challenging since the majority are buried within the bulk, making computational modeling an attractive alternative. Molecular dynamics (MD) simulations operate at the length scales relevant to many interface-mediated mechanisms, but the requisite interatomic potentials for metal-oxide systems require computationally expensive variable charge schemes to account for the disparate bonding types, thus often limiting their effectiveness. Here we introduce several improvements to the charge transfer interatomic potential (CTIP) model which enable greater computational efficiency for large scale MD simulations. Then, using a new CTIP parametrization for the Ni-O system, we demonstrate its capabilities to capture critical atomic scale mechanisms associated with metal-oxide interfaces. Long time scale simulations (>10 ns) are used to investigate high temperature oxidation and oxide precipitation from the melt, and large length scale simulations (> 1 million atoms) are used to study the interaction of dislocations with oxide particles. We have implemented the new CTIP model in the widely used, open-source MD code LAMMPS.

Gabriel Plummer↗
DOE OSTI2014

Future of Electron Scattering and Diffraction

The ability to correlate the atomic- and nanoscale-structure of condensed matter with physical properties (e.g., mechanical, electrical, catalytic, and optical) and functionality forms the core of many disciplines. Directing and controlling materials at the quantum-, atomic-, and molecular-levels creates enormous challenges and opportunities across a wide spectrum of critical technologies, including those involving the generation and use of energy. The workshop identified next generation electron scattering and diffraction instruments that are uniquely positioned to address these grand challenges. The workshop participants identified four key areas where the next generation of such instrumentation would have major impact: A – Multidimensional Visualization of Real Materials B – Atomic-scale Molecular Processes C – Photonic Control of Emergence in Quantum Materials D – Evolving Interfaces, Nucleation, and Mass Transport Real materials are comprised of complex three-dimensional arrangements of atoms and defects that directly determine their potential for energy applications. Understanding real materials requires new capabilities for three-dimensional atomic scale tomography and spectroscopy of atomic and electronic structures with unprecedented sensitivity, and with simultaneous spatial and energy resolution. Many molecules are able to selectively and efficiently convert sunlight into other forms of energy, like heat and electric current, or store it in altered chemical bonds. Understanding and controlling such process at the atomic scale require unprecedented time resolution. One of the grand challenges in condensed matter physics is to understand, and ultimately control, emergent phenomena in novel quantum materials that necessitate developing a new generation of instruments that probe the interplay among spin, charge, orbital, and lattice degrees of freedom with intrinsic time- and length-scale resolutions. Molecules and soft matter require imaging and spectroscopy with high spatial resolution without damaging their structure. The strong interaction of electrons with matter allows high-energy electron pulses to gather structural information before a sample is damaged. Electron ScatteringImaging, diffraction, and spectroscopy are the fundamental capabilities of electron-scattering instruments. The DOE BES-funded TEAM (Transmission Electron Aberration-corrected Microscope) project achieved unprecedented sub-atomic spatial resolution in imaging through aberration-corrected transmission electron microscopy. To further advance electron scattering techniques that directly enable groundbreaking science, instrumentation must advance beyond traditional two-dimensional imaging. Advances in temporal resolution, recording the full phase and energy spaces, and improved spatial resolution constitute a new frontier in electron microscopy, and will directly address the BES Grand Challenges, such as to “control the emergent properties that arise from the complex correlations of atomic and electronic constituents” and the “hidden states” “very far away from equilibrium”. Ultrafast methods, such as the pump-probe approach, enable pathways toward understanding, and ultimately controlling, the chemical dynamics of molecular systems and the evolution of complexity in mesoscale and nanoscale systems. Central to understanding how to synthesize and exploit functional materials is having the ability to apply external stimuli (such as heat, light, a reactive flux, and an electrical bias) and to observe the resulting dynamic process in situ and in operando, and under the appropriate environment (e.g., not limited to UHV conditions). To enable revolutionary advances in electron scattering and science, the participants of the workshop recommended three major new instrumental developments: A. Atomic-Resolution Multi-Dimensional Transmission Electron Microscope: This instrument would provide quantitative information over the entire real space, momentum space, and energy space for visualizing dopants, interstitials, and light elements; for imaging localized vibrational modes and the motion of charged particles and vacancies; for correlating lattice, spin, orbital, and charge; and for determining the structure and molecular chemistry of organic and soft matter. The instrument will be uniquely suited to answer fundamental questions in condensed matter physics that require understanding the physical and electronic structure at the atomic scale. Key developments include stable cryogenic capabilities that will allow access to emergent electronic phases, as well as hard/soft interfaces and radiation- sensitive materials. B. Ultrafast Electron Diffraction and Microscopy Instrument: This instrument would be capable of nano-diffraction with 10 fs temporal resolution in stroboscopic mode, and better than 100 fs temporal resolution in single shot mode. The instrument would also achieve single- shot real-space imaging with a spatial/temporal resolution of 10 nm/10 ps, representing a thousand fold improvement over current microscopes. Such a capability would be complementary to x-ray free electron lasers due to the difference in the nature of electron and x-ray scattering, enabling space-time mapping of lattice vibrations and energy transport, facilitating the understanding of molecular dynamics of chemical reactions, the photonic control of emergence in quantum materials, and the dynamics of mesoscopic materials. C. Lab-In-Gap Dynamic Microscope: This instrument would enable quantitative measurements of materials structure, composition, and bonding evolution in technologically relevant environments, including liquids, gases and plasmas, thereby assuring the understanding of structure function relationship at the atomic scale with up to nanosecond temporal resolution. This instrument would employ a versatile, modular sample stage and holder geometry to allow the multi-modal (e.g., optical, thermal, mechanical, electrical, and electrochemical) probing of materials’ functionality in situ and in operando. The electron optics encompasses a pole piece that can accommodate the new stage, differential pumping, detectors, aberration correctors, and other electron optical elements for measurement of materials dynamics. To realize the proposed instruments in a timely fashion, BES should aggressively support research and development of complementary and enabling instruments, including new electron sources, advanced electron optics, new tunable specimen pumps and sample stages, and new detectors. The proposed instruments would have transformative impact on physics, chemistry, materials science, engineering

43 PARTICLE ACCELERATORS↗
DOE OSTI2022

Chemical Pressure-Derived Assembly Principles for Dodecagonal Quasicrystal Approximants and Other Complex Frank–Kasper Phases

The structures of complex intermetallic compounds can often be interpreted in terms of assemblies of units from simpler parent phases. For example, dodecagonal quasicrystals appear, when viewed down their high-symmetry axes, as plane-filling arrangements of square and triangular tiles corresponding to the Cr 3 Si and Al 3 Zr 4 structure types, respectively. The atomic arrangements and cell-dimensions at the (100) faces of the cells of these structures provide a close geometrical match, which underlies not only dodecagonal quasicrystals and their approximants, but also the much more common σ-phase structure. In this Article, we show that such intergrowth of parent structures can arise from more than just geometrical coincidences, but can be driven by a complementary matching of atomic packing forces. DFT-Chemical Pressure (CP) analysis on elemental versions of the Cr 3 Si and Al 3 Zr 4 types reveal that in both cases arrays of positive interatomic pressures inhibit the formation of optimal contacts elsewhere in the structures. When they are lined up at the potential Cr 3 Si/Al 3 Zr 4 interfaces, however, positive pressures from the two structures interdigitate rather than coincide, providing the opportunity for the relaxation of strained interatomic contacts. That such relief is afforded by the interfaces is confirmed by CP analysis of the σ-phase (FeCr-type) structure. Building on this scheme, we introduce the CP interface function to represent how the CP features of atoms within a structure impact planes or other surfaces that could serve as interfaces between different structures. Using this function, we then explore how the favorability of interfaces between Cr 3 Si and Al 3 Zr 4 -type units is tuned by partial elemental substitution with Si, as well as their potential matches with Laves phase units. Furthermore, the emerging picture provides an account for features of the quasicrystal approximants Mn 7 VSi 2 and Mn 81.5 Si 18.5 , as well as a framework for approaching intermetallic intergrowth structures more broadly.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Fractal and multifractal characteristics of swift heavy ion induced self-affine nanostructured BaF{sub 2} thin film surfaces

Fractal and multifractal characteristics of self-affine surfaces of BaF{sub 2} thin films, deposited on crystalline Si 〈1 1 1〉 substrate at room temperature, were studied. Self-affine surfaces were prepared by irradiation of 120 MeV Ag{sup 9+} ions which modified the surface morphology at nanometer scale. The surface morphology of virgin thin film and those irradiated with different ion fluences are characterized by atomic force microscopy technique. The surface roughness (interface width) shows monotonic decrease with ion fluences, while the other parameters, such as lateral correlation length, roughness exponent, and fractal dimension, did not show either monotonic decrease or increase in nature. The self-affine nature of the films is further confirmed by autocorrelation function. The power spectral density of thin films surfaces exhibits inverse power law variation with spatial frequency, suggesting the existence of fractal component in surface morphology. The multifractal detrended fluctuation analysis based on the partition function approach is also performed on virgin and irradiated thin films. It is found that the partition function exhibits the power law behavior with the segment size. Moreover, it is also seen that the scaling exponents vary nonlinearly with the moment, thereby exhibiting the multifractal nature.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Anisotropic electrical properties of NiO x /β-Ga 2 O 3 p-n heterojunctions on (2̅01), (001), and (010) crystal orientations

Abstract NiO x / β -Ga 2 O 3 p-n heterojunctions fabricated on ( 2 ̅ 01 ) , ( 001 ) , and ( 010 ) β -Ga 2 O 3 substrates show distinctly anisotropic electrical properties. All three devices exhibited excellent rectification ≥10 9 , and turn-on voltages >2.0 V. The ( 010 ) device showed very different turn-on voltage, specific on-resistance, and reverse recovery time compared with ( 2 ̅ 01 ) and ( 001 ) devices. Moreover, it is calculated that the interface trap state densities for ( 2 ̅ 01 ) , ( 001 ) , and ( 010 ) plane devices are 4.3 × 10 10 , 7.4 × 10 10 , and 1.6 × 10 11 eV –1 cm –2 , respectively. These differences in the NiO x / β -Ga 2 O 3 heterojunctions are attributed to the different atomic configurations, the density of dangling bonds, and interface trap state densities.

Physics↗
DOE OSTI2020

Localized Excitons in NbSe 2 -MoSe 2 Heterostructures

Neutral and charged excitons (trions) in atomically thin materials offer important capabilities for photonics, from ultrafast photodetectors to highly efficient light-emitting diodes and lasers. Recent studies of van der Waals (vdW) heterostructures comprised of dissimilar monolayer materials have uncovered a wealth of optical phenomena that are predominantly governed by interlayer interactions. Here, we examine the optical properties in NbSe 2 -MoSe 2 vdW hetero- structures, which provide an important model system to study metal–semiconductor interfaces, a common element in optoelectronics. Through low-temperature photoluminescence (PL) microscopy, we discover a sharp emission feature, L1, that is localized at the NbSe 2 -capped regions of MoSe 2 . L1 is observed at energies below the commonly studied MoSe 2 excitons and trions and exhibits temperature- and power-dependent PL consistent with exciton localization in a confining potential. This PL feature is robust, observed in a variety of samples fabricated with different stacking geometries and cleaning procedures. Using first-principles calculations, we reveal that the confinement potential required for exciton localization naturally arises from the in-plane band bending due to the changes in the electron affinity between pristine MoSe 2 and NbSe 2 -MoSe 2 heterostructure. Here, we discuss the implications of our studies for atomically thin optoelectronics devices with atomically sharp interfaces and tunable electronic structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Modification of LiMn 2 O 4 surfaces by controlling the Acid–Base surface chemistry of atomic layer deposition

In this combined theoretical and experimental study, we report the effects of Al precursor selection on the growth chemistry, interfacial structure, and electrochemistry of Al 2 O 3 coatings on spinel LiMn 2 O 4 (LMO) surfaces by atomic layer deposition (ALD). Five Al precursors, exhibiting a range of Lewis acid-base properties, were used to establish trends in the ALD Al 2 O 3 growth chemistry on LMO powders in comparison to redox-inactive planar silicon substrates. We show that the Lewis acid-base properties of the Al precursor ligands can be used to tune both the Mn oxidation states and the Al 2 O 3 coverage on the LMO surface. Density functional theory calculations are used to examine the reaction mechanism of each precursor on LMO surfaces, elucidating a correlation between the Lewis acidity of the ligands and the decomposition thermochemistry. In-depth X-ray photoelectron spectroscopy and in situ Fourier transform infrared spectroscopy measurements support these theoretical predictions and further reveal how different Al precursors modify the atomic and electronic structure near the LMO surface during ALD. While the Mn oxidation state is strongly influenced by the Lewis acidity of the precursor ligand, the surface coverage and thickness of the Al 2 O 3 coating are a more representative descriptor of the electrochemical performance measured in coin cell experiments. Finally, we show how the ligand acid-base properties of ALD precursors can be used to rationally tailor atomic layer growth mechanisms, which may enable atomic level control over the structure of functionalized interfaces for various applications related to catalysis, semiconductors, and energy storage.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

AP-XPS Study of the Reaction of O 2 and CO 2 with Zn–Au(111) Surface Alloys: Activation of O–O/C–O Bonds and the Formation of ZnO

Synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) was used to study the dissociation of O 2 and CO 2 on Zn-Au(111) alloys which contained 0.2-0.3 monolayers of zinc. Although Au(111) is inert, the alloys displayed a high activity for the cleavages of O-O and C-O bonds at room temperature with the formation of ZnO x species. Dissociative adsorption of O 2 at 300 K destroyed the alloys and the results of AP-XPS pointed to the co-existence of two types of oxygen species on the surface: ZnO x and chemisorbed O atoms (O chem ) on Au or the Au-ZnO interface. Annealing from room temperature to 600 K induced a O chem → ZnO x transformation that reflected the poor stability of O atoms on Au(111). The Zn-Au(111) systems exhibited a reactivity towards CO 2 that was much larger than that seen for Au(111), Cu(111) or surfaces of late transition metals like, Ni, Pd or Pt. At 300 K, CO 2 underwent partial dissociation depositing large amounts of O chem on the surface with minor formation of ZnO x . In addition, the deposited O chem reacted with CO 2 to form surface carbonate groups. Dosing of CO 2 at 500-600 K mainly led to the formation of ZnO x and the surface carbonate almost disappeared. In the presence of hydrogen, i.e. reaction feeds with a CO 2 to H 2 ratio of 1:3, the surface chemistry at 300 K was very similar to that seen for pure CO 2 with the formation of ZnO x and carbonate groups. In contrast, at 500-600 K, reaction with hydrogen induced the removal of ZnO x and CO 3 /HCOO species. Finally, our AP-XPS results are consistent with the idea that CO 2 hydrogenation on AuZn alloys involves a redox process where there is sequential oxidation by CO 2 and reduction by H 2 to yield methanol.

36 MATERIALS SCIENCE↗
NASA NTRS1988

Simulation of fundamental atomization mechanisms in fuel sprays

Growth of instabilities on the liquid/gas interface in the initial region of fuel sprays is studied by means of numerical simulations. The simulations are based on solutions of the variable-density incompressible Navier-Stokes equations, which are obtained with a new numerical algorithm. The simulations give good agreement with analytical results for the instabilities on a liquid cylinder induced by surface tension and wind-induced instabilities. The effects of boundary layers on the wind-induced instabilities are investigated. It is found that a boundary layer reduces the growth rate for a single interface, and a comparison with inviscid theory suggests that boundary layer effects may be significantly more important than surface tension effects. The results yield a better estimate than inviscid theory for the drop sizes as reported for diesel sprays. Results for the planar jet show that boundary layer effects hasten the growth of Squire's 'symmetric' mode, which is responsible for jet disintegration. This result helps explain the rapid atomization which occurs in swirl and air-blast atomizers.

Childs, Robert, E.↗
DOE OSTI2014

Interface magnetism of Co{sub 2}FeGe Heusler alloy layers and magnetoresistance of Co{sub 2}FeGe/MgO/Fe magnetic tunnel junctions

The interface magnetism between Co{sub 2}FeGe Heusler alloy layers and MgO layers was investigated using {sup 57}Fe Mössbauer spectroscopy. Interface-sensitive samples, where the {sup 57}Fe isotope was used only for the interfacial atomic layer of the Co{sub 2}FeGe layer on the MgO layer, were prepared using atomically controlled alternate deposition. The {sup 57}Fe Mössbauer spectra of the interface-sensitive samples at room temperature were found similar to those of the bulk-sensitive Co{sub 2}FeGe films in which the {sup 57}Fe isotope was distributed throughout the films. On the other hand, the tunnel magnetoresistance effect of magnetic tunnel junctions with Co{sub 2}FeGe layers as the ferromagnetic electrodes showed strong reduction at room temperature. These results indicate that the strong temperature dependence of the tunneling magnetoresistance of magnetic tunnel junctions using Heusler alloy electrodes cannot be attributed simply to the reduction of the magnetization at the interfaces between the Heusler alloy and insulator layers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Bicrystallography-informed Frenkel–Kontorova model for interlayer dislocations in strained 2D heterostructures

In recent years, van der Waals (vdW) heterostructures and homostructures, which consist of stacks of two-dimensional (2D) materials, have risen to prominence due to their association with exotic quantum phenomena originating from correlated electronic states harbored by them. Atomistic scale relaxation effects play an extremely important role in the electronic scale quantum physics of these systems, providing means of manipulation of these materials and allowing them to be tailored for emergent technologies. We investigate such structural relaxation effects in this work using atomistic and mesoscale models, within the context of twisted bilayer graphene — a well-known heterostructure system that features moiré patterns arising from the lattices of the two graphene layers. For small twist angles, atomic relaxation effects in this system are associated with the natural emergence of interface dislocations or strain solitons, which result from the cyclic nature of the generalized stacking fault energy (GSFE), that measures the interface energy based on the relative movement of the two layers. Here, in this work, we first demonstrate using atomistic simulations that atomic reconstruction in bilayer graphene under a large twist also results from interface dislocations, although the Burgers vectors of such dislocations are considerably smaller than those observed in small-twist systems. To reveal the translational invariance of the heterointerface responsible for the formation of such dislocations, we derive the translational symmetry of the GSFE of a 2D heterostructure using the notions of coincident site lattices (CSLs) and displacement shift complete lattices (DSCLs). The workhorse for this exercise is a recently developed Smith normal form bicrystallography framework. Next, we construct a bicrystallography-informed and frame-invariant Frenkel–Kontorova model, which can predict the formation of strain solitons in arbitrary 2D heterostructures, and apply it to study a heterostrained, large-twist bilayer graphene system. Our mesoscale model is found to produce results consistent with atomistic simulations. We anticipate that the model will be invaluable in predicting structural relaxation and for providing insights into various heterostructure systems, especially in cases where the fundamental unit cell is large and therefore, atomistic simulations are computationally expensive.

2D heterostructures↗
DOE OSTI2024

Improving the reliability of machine learned potentials for modeling inhomogeneous liquids

The atomic-scale response of inhomogeneous fluids at interfaces and surrounding solute particles plays a critical role in governing chemical, electrochemical, and biological processes. Classical molecular dynamics simulations have been applied extensively to simulate the response of fluids to inhomogeneities directly, but are limited by the accuracy of the underlying interatomic potentials. Here, we use neural network potentials (NNPs) trained to ab initio simulations to accurately predict the inhomogeneous responses of two distinct fluids: liquid water and molten NaCl. Although NNPs can be readily trained to model complex bulk systems across a range of state points, we show that to appropriately model a fluid's response at an interface, relevant inhomogeneous configurations must be included in the training data. In order to sufficiently sample appropriate configurations of such inhomogeneous fluids, we develop protocols based on molecular dynamics simulations in the presence of external potentials. We demonstrate that NNPs trained on inhomogeneous fluid configurations can more accurately predict several key properties of fluids—including the density response, surface tension and size-dependent cavitation free energies—for liquid water and molten NaCl, compared to both empirical interatomic potentials and NNPs that are not trained on such inhomogeneous configurations. This work therefore provides a first demonstration and framework to extract the response of inhomogeneous fluids from first principles for classical density-functional treatment of fluids free from empirical potentials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Interstitial loop transformations in FeCr

Here, we improve the Self-Evolving Atomistic Kinetic Monte Carlo (SEAKMC) algorithm by integrating the Activation Relaxation Technique nouveau (ARTn), a powerful open-ended saddle-point search method, into the algorithm. We use it to investigate the reaction of 37-interstitial 1/2[1 1 1] and 1/2[View the MathML source] loops in FeCr at 10 at.% Cr. They transform into 1/2[1 1 1], 1/2[View the MathML source], [1 0 0] and [0 1 0] 74-interstitial clusters with an overall barrier of 0.85 eV. We find that Cr decoration locally inhibits the rotation of crowdions, which dictates the final loop orientation. Moreover, the final loop orientation depends on the details of the Cr decoration. Generally, a region of a given orientation is favored if Cr near its interface with a region of another orientation is able to inhibit reorientation at this interface more than the Cr present at the other interfaces. Also, we find that substitutional Cr atoms can diffuse from energetically unfavorable to energetically favorable sites within the interlocked 37-interstitial loops conformation with barriers of less than 0.35 eV.

36 MATERIALS SCIENCE↗
DOE OSTI2025

CHARMM-GUI Bicelle Builder : An Extension of Membrane Builder for Modeling and Simulation of Bicelle Systems

Membrane mimetics, such as detergent micelles, nanodiscs, and amphipol complexes, which can provide membrane-like environments while retaining small and soluble features, have been utilized to study membrane proteins. A bicelle, composed of varying lipids and detergents, is a useful membrane mimetic because the lipid-to-detergent ratio, the q-value, can be adjusted to alter the properties of the aggregate, including the thickness and size of the bicelle. However, building a bicelle model for modeling and simulation studies requires nontrivial efforts, even for experts. We introduce CHARMM-GUI Bicelle Builder, a web-based platform that can generate various all-atom bicelle systems via a graphical user interface with all available lipids and detergents in Membrane Builder. To illustrate and validate Bicelle Builder with practical systems, we have modeled and simulated pure bicelles consisting of 1,2-dimyristoyl-sn-glycero-3-phosphocholine (DMPC) lipids with 1,2-dihexanoyl-sn-glycero-3-phosphocholine (C6DHPC) detergents and protein–bicelle complexes, composed of DMPC with C6DHPC, foscholine-10 (FOS10), and lysophosphatidylcholine-12 (LPC12) detergents. Our simulation results indicate that Bicelle Builder can generate reliable and robust bicelle models with and without proteins that retain DMPC bilayer characteristics. Bicelle Builder is expected to help researchers better understand not only bicelles themselves but also atomistic-level structures of protein–bicelle complexes that are often difficult to access through experimental approaches.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

Surface Magnetism of Cobalt Nanoislands Controlled by Atomic Hydrogen

Controlling the spin states of the surface and interface is key to spintronic applications of magnetic materials. We report the evolution of surface magnetism of Co nanoislands on Cu(111) upon hydrogen adsorption and desorption with the hope of realizing reversible control of spin-dependent tunneling. Spin-polarized scanning tunneling microscopy reveals three types of hydrogen-induced surface superstructures, 1H-(2 × 2), 2H-(2 × 2), and 6H-(3 × 3), with increasing H coverage. The prominent magnetic surface states of Co, while being preserved at low H coverage, become suppressed as the H coverage level increases, which can then be recovered by H desorption. First-principles calculations reveal the origin of the observed magnetic surface states by capturing the asymmetry between the spin-polarized surface states and identify the role of hydrogen in controlling the magnetic states. This study offers new insights into the chemical control of magnetism in low-dimensional systems.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Quantum Hall Effect Measurement of Spin–Orbit Coupling Strengths in Ultraclean Bilayer Graphene/WSe 2 Heterostructures

Here, we study proximity-induced spin–orbit coupling (SOC) in bilayer graphene/few-layer WSe 2 heterostructure devices. Contact mode atomic force microscopy (AFM) cleaning yields ultraclean interfaces and high-mobility devices. In a perpendicular magnetic field, we measure the quantum Hall effect to determine the Landau level structure in the presence of out-of-plane Ising and in-plane Rashba SOC. A distinct Landau level crossing pattern emerges when tuning the charge density and displacement field independently with dual gates, originating from a layer-selective SOC proximity effect. Analyzing the Landau level crossings and measured inter-Landau level energy gaps yields the proximity-induced SOC energy scale. The Ising SOC is ~2.2 meV, 100 times higher than the intrinsic SOC in graphene, whereas its sign is consistent with theories predicting a dependence of SOC on interlayer twist angle. The Rashba SOC is ~15 meV. Finally, we infer the magnetic field dependence of the inter-Landau level Coulomb interactions. These ultraclean bilayer graphene/WSe 2 heterostructures provide a high mobility system with the potential to realize novel topological electronic states and manipulate spins in nanostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Reducing Thermal Degradation of Perovskite Solar Cells during Vacuum Lamination by Internal Diffusion Barriers

Current photovoltaic (PV) panels typically contain interconnected solar cells that are vacuum laminated with a polymer encapsulant between two pieces of glass or glass with a polymer backsheet. This packaging approach is ubiquitous in conventional photovoltaic technologies such as silicon and thinfilm solar modules, contributing to thermal management, mechanical reinforcement, and environmental protection to enable the long lifetimes necessary to become financially acceptable. Commercial vacuum lamination processes typically occur at 150 °C to ensure cross-linking and/or glass bonding of the encapsulant to the glass and PV cells. Perovskite solar cells (PSCs) have emerged as a promising next-generation PV technology that is known to degrade under thermal stresses, especially at temperatures above 100 °C. In this study, we determine degradation modes during lamination and engineer internal diffusion barriers within the PSC to withstand the harsh thermal conditions of vacuum lamination. PSCs with self-assembled monolayers at the ITO interface and SnO X layers deposited by atomic layer deposition at the electron extraction side of the device endured vacuum lamination at conditions typical of commercial PV processes (150 °C) without degradation. This work demonstrates that perovskite PV can be integrated into the existing module lamination process, enabling future single- and multijunction modules utilizing perovskite absorbers.

14 SOLAR ENERGY↗