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Superstructures and magnetic order in heavily Cu-substituted ( Fe 1 – x Cu x ) 1 + y Te

Most iron-based superconductors exhibit stripe-type magnetism, characterized by the ordering vector Q = ($\frac{1}{2},\frac{1}{2}$). In contrast, Fe 1+y Te, the parent compound of the Fe 1+y Te 1–x Se x superconductors, exhibits double-stripe magnetic order associated with the ordering vector Q = ($\frac{1}{2},0$). Here, we use elastic neutron scattering to investigate heavily Cu-substituted (Fe 1–x Cu x ) 1+y Te compounds and reveal that (1) for x ≳ 0.4, short-range magnetic order emerges around the stripe-type vector at Q = ($\frac{1}{2}$ ± δ, $\frac{1}{2}$ ± δ, $\frac{1}{2}$) with δ ≈ 0.05; (2) the short-range magnetic order is associated with a superstructure modulation at Q = ($\frac{1}{3},\frac{1}{3},\frac{1}{2}$), with the magnetic correlation length shorter than that for the superstructure; and (3) for x ≳ 0.55, we observe an additional intergrown phase with higher Cu content, characterized by a superstructure modulation vector Q = ($\frac{1}{3},\frac{1}{3},0$) and magnetic peaks at Q = ($\frac{2}{3},\frac{1}{3},\frac{1}{2}$)/($\frac{1}{3},\frac{2}{3},\frac{1}{2}$). The positions of superstructure peaks suggest that relative to the tetragonal unit cell of Fe 1+y Te, heavy Cu substitution leads to Fe-Cu orderings that expand the unit cell by $\sqrt{2}$ × 3$\sqrt{2}$ times in the ab plane, corroborated by first-principles calculations that suggest the formation of spin chains and spin ladders. Finally, our findings show that stripe-type magnetism is common in magnetically diluted iron pnictides and chalcogenides, despite the varying associated atomic orderings

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Eliminating Crystals in Non-Oxide Optical Fiber Preforms and Optical Fibers

Non ]oxide fiber optics such as heavy metal fluoride and chalcogenide glasses are extensively used in infrared transmitting applications such as communication systems, chemical sensors, and laser fiber guides for cutting, welding and medical surgery. The addition of rare earths such as erbium, enable these materials to be used as fiber laser and amplifiers. Some of these glasses however are very susceptible to crystallization. Even small crystals can lead to light scatter and a high attenuation coefficient, limiting their usefulness. Previously two research teams found that microgravity suppressed crystallization in heavy metal fluoride glasses. Looking for a less expensive method to suppress crystallization, ground based research was performed utilizing an axial magnetic field. The experiments revealed identical results to those obtained via microgravity processing. This research then led to a patented process for eliminating crystals in optical fiber preforms and the resulting optical fibers. In this paper, the microgravity results will be reviewed as well as patents and papers relating to the use of magnetic fields in various material and glass processing applications. Finally our patent to eliminate crystals in non ]oxide glasses utilizing a magnetic field will be detailed.

Tucker, Dennis S.↗

Site heterogeneity and broad surface-binding isotherms in modern catalysis: Building intuition beyond the Sabatier principle

Learning the science of heterogeneous catalysis and electrocatalysis always starts with the simple case of a flat, uniform surface with an ideal adsorbate. It has of course been recognized for a century that real catalysts are more complicated. For the increasingly complex catalysts of the 21st century, this Perspective argues that surface heterogeneity and non-ideal binding isotherms are central features, and their implications need to be incorporated in current thinking. A variety of systems are described herein where catalyst complexity leads to broad, non-Langmuirian surface isotherms for the binding of hydrogen atoms – and this occurs even for ideal, flat Pt(111) surfaces. Modern catalysis employs nanoscale materials whose surfaces have substantial step, edge, corner, impurity, and other defect sites, and they increasingly have both metallic and non-metallic elements M n X m , including metal oxides, chalcogenides, pnictides, carbides, doped carbons, etc. The surfaces of such catalysts are often not crystal facets of the bulk phase underneath, and they typically have a variety of potential active sites. Catalytic surfaces in operando are often non-stoichiometric, amorphous, dynamic, and impure, and often vary from one part of the surface to another. Understanding of the issues that arise at such nanoscale, multi-element catalysts is just beginning to emerge. Yet these catalysts are widely discussed using Brønsted/Bell-Evans-Polanyi (BEP) relations, volcano plots, Tafel slopes, the Butler-Volmer equation, and other linear free energy relations (LFERs), which all depend on the implicit assumption that the active sites are “similar” and that surface adsorption is close to ideal. These assumptions underly the ubiquitous intuition based on the Sabatier Principle, that the fastest catalysis will occur when key intermediates have free energies of adsorption that are not too strong nor too weak. Current catalysis research often aims to minimize the complexity of non-ideal isotherms through experimental and computational design (e.g., the use of single crystal surfaces), and these studies are the foundation of the field. In contrast, this Perspective argues that the heterogeneity of binding sites and binding energies is an inherent strength of these catalysts. Here, this diversity makes many nanoscale catalysts inherently a high-throughput screen wrapped in a tiny package. Only by making the heterogeneity part of the foundation of catalysis models, sorting the types of active sites and dissecting non-ideal binding isotherms, will modern catalysis learn to harness the inherent diversity of real catalysts. Controlling and exploiting diversity rather than avoiding it will help to optimize complex modern catalysts and catalytic conditions.

Mayer, James M.↗

Pulsed laser synthesis of mesoporous metal chalcogenide thin films

Mesoporous films of the metal chalcogenide B-FeSe were grown on MgO substrates by KrF pulsed laser deposition (PLD) in an argon background. At 100 mTorr, gated intensified charge-coupled device imaging and ion probe measurements showed that the plasma plume responsible for crystal growth initially comprised three components, with distinct expansion velocities. Plume interactions with the substrate heater and ablation target gave rise to complex dynamics, including collisions between the charged leading edge—rebounding between the substrate and the target—and slower-moving species in the plume interior. Film growth was dominated by species with kinetic energies ≤0.5 eV/atom. X-ray reflectivity revealed that films grown in this environment—with a substrate temperature of 350 ° C, a laser fluence of 1.0 J cm −2 , and a 7.5 mm 2 spot area—formed a porous framework with 15% porosity. Atomic force microscopy showed surface features that suggest pore sizes below 100 nm. X-ray diffraction indicated that the porous films were epitaxial with respect to the substrate and likely grew by oriented-attachment of gas-phase molecular clusters or very small nanoparticles, in contrast to the conventional epitaxy of vacuum films from atomic constituents. The in-plane orientation of the mesoporous films was B-FeSe [100]||[110] MgO, attributed to the soft landing of pre-formed crystallites on the MgO substrates, where protruding Se rows of B-FeSe aligned with corrugations of the MgO surface. In conclusion, this work implies that growth of candidate electrocatalyst materials by PLD in inert gas background may allow mesoporous frameworks with a single crystallographic orientation that expose specific crystal facets for electrochemical reactions and active site engineering.

cluster epitaxy↗

Selective Sorbent Design: CaS Aerogel for Rapid Remediation of Aqueous Pb (II)

Heavy metals are a persistent environmental problem due to their high toxicity, even at very low concentrations (parts per billion, ppb). The removal of such diluted heavy metals is challenging because of the competition the counterions (Ca 2+ , Na + , Mg 2+ , etc.) present in natural water bodies. The design of sorbents capable of removing ions below the action limit (15 ppb for Pb 2+ ) requires a strong driving force for selective uptake and rapid removal. In this work, we report the synthesis of porous CaS aerogels (surface area = 143.6 m 2 /g) by oxidative assembly of CaS nanoparticles and describe their use in selective Pb 2+ ion remediation from water. Despite the presence of amorphous CaCO 3 (up to 50 wt %) in the gel network, the gels demonstrated a capacity of 17.1 mmol Pb/g aerogel (3543 mg/g), and this could be augmented to 22.5 mmol Pb/g aerogel (4593 mg/g) by modifying the synthesis to reduce CaCO 3 content to ca. 15 wt %. Moreover, the selectivity of CaS aerogels toward Pb 2+ ions is high, as evidenced by little-to-no change in the distribution constant (K d ∼ 10 4 ) in the presence of competing ions (1 M) such as Na + , Mg 2+ , and Ca 2+ . During remediation with low concentrations (100 ppb) of Pb 2+ with CaS aerogels, the level of Pb 2+ dropped to 5.4 ppb (below the 15 ppb EPA limit) within 1 h with a 95.4% removal efficiency. In contrast to the CO 2 supercritically dried aerogels, lower surface area ambient dried gels (xerogels) only remove 40% of the lead ions from a 100 ppb solution, saturating within 1 h. The efficiency and rapidity of selective Pb 2+ uptake using CdS aerogels arise from a combination of a strong thermodynamic driving force for cation exchange (K eq = 2.5 × 10 27 ) and chemisorption along with favorable kinetics associated with the high surface area porous architecture. These results show that formation of high surface area metal chalcogenide aerogels by oxidative assembly to form nanocrystalline architectures, as previously demonstrated for II−VI and IV−VI semiconductors, can be extended to the more highly ionic alkaline earth sulfides.

Aerogels↗

Multifunction Hydrophobic Ligand Engineered Cd(S, Se)/ZnS Quantum Dots for Stabilizing Highly Efficient Carbon‐Based Perovskite Solar Cells

The long-term operational stability of perovskite solar cells (PSCs) remains a key challenge impeding their commercialization, particularly due to ambient environments (e.g., moisture, oxygen, heat)-induced degradation. Carbon electrode-based PSCs have emerged as cost-effective and relatively stable alternatives to metal electrode-based devices due to carbon materials' hydrophobic behavior, yet they still lag in both long-term durability and power conversion efficiency (PCE). In this work, an ultrathin hydrophobic ligand-modified core–shell Cd(S,Se)/ZnS quantum dots (QDs) capping layer is introduced as a multifunctional interfacial modifier for carbon-electrode-based PSCs. This oleic acid ligand-modified QDs capping layer exhibits inherent hydrophobicity, effectively serving as a moisture barrier to retard perovskite degradation under ambient conditions. Furthermore, the strong interfacial bonding between the QDs and perovskite halide surfaces leads to efficient trap state passivation, reducing trap density and creating a more uniform electrical contact. The modified QDs/perovskite interface also features an elevated conduction band edge, promoting improved charge extraction. As a result, devices incorporating this quantum dot capping layer retain 98% of their initial PCE after 450 h of ambient aging and achieve a champion efficiency of 20.74%. As a result, this strategy highlights the potential of hydrophobic ligand-modified chalcogenide QDs as surface modifiers to enhance both the stability and performance of carbon-based PSCs, offering a promising route toward scalable fabrication of durable perovskite solar modules.

14 SOLAR ENERGY↗

Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

The development of efficient thermal energy management devices such as thermoelectrics and barrier coatings often relies on compounds having low lattice thermal conductivity (κ l ). Here, we present the computational discovery of a large family of 628 thermodynamically stable quaternary chalcogenides, AMM'Q 3 (A = alkali/alkaline earth/post-transition metals; M/M' = transition metals, lanthanides; Q = chalcogens) using high-throughput density functional theory (DFT) calculations. We validate the presence of low κ l in these materials by calculating κ l of several predicted stable compounds using the Peierls–Boltzmann transport equation. Our analysis reveals that the low κ l originates from the presence of either a strong lattice anharmonicity that enhances the phonon-scatterings or rattler cations that lead to multiple scattering channels in their crystal structures. Our thermoelectric calculations indicate that some of the predicted semiconductors may possess high energy conversion efficiency with their figure-of-merits exceeding 1 near 600 K. Our predictions suggest experimental research opportunities in the synthesis and characterization of these stable, low κ l compounds.

36 MATERIALS SCIENCE↗

Helimagnetism in MnBi 2 Se 4 Driven by Spin-Frustrating Interactions Between Antiferromagnetic Chains

We report the magnetic properties and magnetic structure determination for a linear-chain antiferromagnet, MnBi 2 Se 4 . The crystal structure of this material contains chains of edge-sharing MnSe 6 octahedra separated by Bi atoms. The magnetic behavior is dominated by intrachain antiferromagnetic (AFM) interactions, as demonstrated by the negative Weiss constant of –74 K obtained by the Curie–Weiss fit of the paramagnetic susceptibility measured along the easy-axis magnetization direction. The relative shift of adjacent chains by one-half of the chain period causes spin frustration due to interchain AFM coupling, which leads to AFM ordering at TN = 15 K. Neutron diffraction studies reveal that the AFM ordered state exhibits an incommensurate helimagnetic structure with the propagation vector k = (0, 0.356, 0). The Mn moments are arranged perpendicular to the chain propagation direction (the crystallographic b axis), and the turn angle around the helix is 128°. The magnetic properties of MnBi2Se4 are discussed in comparison to other linear-chain antiferromagnets based on ternary mixed-metal halides and chalcogenides.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Oxygen Management to Avoid Photo-Inactive Cd(S,Se) for Efficient Cd(Se,Te) Solar Cells

Our previous work has demonstrated that the formation of a penternary cadmium chalcogenide Cd(O,S,Se,Te) region can significantly reduce the front interface recombination in Cd(Se,Te)-based thin-film solar cells. In this work, we have shown that oxygen management during the device fabrication is crucial to form this region. While both the CdS and CdSe layer depositions and the postdeposition CdCl2 treatment should be conducted in the presence of oxygen, the CdTe deposition should be conducted in an oxygen-free atmosphere. Improper oxygen management leads to low device performance due to the formation of a photoinactive Cd(S,Se) region and reduced absorber quality. Additionally, we investigated the carrier transport and collection properties in devices with photoinactive Cd(S,Se) and photoactive Cd(O,S,Se,Te) at the front interface to gain comprehensive understanding of the mechanisms that resulted in improved efficiencies approaching 20%.

CdTe deposition↗

Atomic Structure and Dynamics of Unusual and Wide-Gap Phase-Change Chalcogenides: A GeTe 2 Case

Brain-inspired computing, reconfigurable optical metamaterials, photonic tensor cores, and many other advanced applications require next-generation phase-change materials (PCMs) with better energy efficiency and a wider thermal and spectral range for reliable operations. Germanium ditelluride (GeTe 2 ), with higher thermal stability and a larger bandgap compared to current benchmark PCMs, appears promising for THz metasurfaces and the controlled crystallization of atomically thin 2D materials. Using high-energy X-Ray diffraction supported by first-principles simulation, the atomic structure in semiconducting pulsed laser deposition films and metallic high-temperature liquids is investigated. The results suggest that the structural and chemical metastability of GeTe 2 , leading to disproportionation into GeTe and Te, is related to high internal pressure during a semiconductor–metal transition, presumably occurring in the supercooled melt. Similar phenomena are expected for canonical GeS 2 and GeSe 2 under high temperatures and pressures.

74 ATOMIC AND MOLECULAR PHYSICS↗

Ion irradiation of iron chalcogenide superconducting films

Iron-chalcogenide FeSe x Te 1-x (Fe(Se,Te)) superconductors have attracted a great deal of interests in both fundamental physics and potential applications. While Majorana zero-modes hosted by the Fe(Se,Te) superconductors hold great promise for topological quantum computing, low-anisotropy and very high upper critical fields make Fe(Se,Te) an excellent candidate for high magnetic field and energy applications. Recently, we demonstrated a route for creating structural defects by ion irradiation in the FST films, leading to strong flux pinning. Ion irradiation into Fe(Se,Te) films significantly improved the critical current density J c over a wide field range and for all orientations with respect to magnetic field. In particular, a robust enhancement of critical temperature T c and J c was realized simultaneously in the Fe(Se,Te) film irradiated with proton. Here, we provide a review of the ion irradiated Fe(Se,Te) films, including the film growth and characteristics before and after irradiations, design of irradiation process for different ion energy and species with irradiation simulations and experimental setups that are scalable for long length Fe(Se,Te) coated conductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Nanoscale Engineering of Polymorphism in Cu 2 Se-Based Composites

Crystal polymorphism selection during synthesis is extremely challenging. However, promoting the formation of a specific metastable polymorph enables modulation of the functional properties of phase-change materials through alteration of the relative abundance of various polymorphs. Here, we demonstrate the stabilization of the superionic β-Cu 2 Se phase under ambient conditions and the direct control over the relative ratio between the α-Cu 2 Se and β-Cu 2 Se polymorphs in (x)CuGaSe 2 /(1-x)Cu 2 Se composites using CuGaSe 2 nanoseeds. Here, we found that the small lattice mismatch between β-Cu 2 Se (cubic) and the ab plane of tetragonal CuGaSe 2 nanoseeds promotes the formation of low-energy coherent CuGaSe 2 /β-Cu 2 Se interfaces leading to preferential stabilization of β-Cu 2 Se. Astonishingly, the hierarchical microstructure of the resulting composites enables a remarkable decoupling of charge and heat transport, which is manifested by a breakdown of the Wiedemann-Franz law

36 MATERIALS SCIENCE↗

Multiorbital singlet pairing and d + d superconductivity

Recent experiments in multiband Fe-based and heavy-fermion superconductors have challenged the long-held dichotomy between simple s - and d -wave spin-singlet pairing states. Here, we advance several time-reversal-invariant irreducible pairings that go beyond the standard singlet functions through a matrix structure in the band/orbital space, and elucidate their naturalness in multiband systems. We consider the s τ 3 multiorbital superconducting state for Fe-chalcogenide superconductors. This state, corresponding to a d + d intra- and inter-band pairing, is shown to contrast with the more familiar d + i d state in a way analogous to how the B- triplet pairing phase of 3 He superfluid differs from its A- phase counterpart. In addition, we construct an analog of the s τ 3 pairing for the heavy-fermion superconductor CeCu 2 Si 2 , using degrees-of-freedom that incorporate spin-orbit coupling. Our results lead to the proposition that d -wave superconductors in correlated multiband systems will generically have a fully-gapped Fermi surface when they are examined at sufficiently low energies.

Materials Science↗

Proximity Magnetism in Mn(Bi,Sb) 2 Te 4 –(Bi,Sb) 2 Te 3 /MnTe Natural Heterostructures

Magnetic topological insulators and their heterostructures provide significant opportunities to couple band topology with a nontrivial spin configuration for enhanced spintronic device performance, as well as designing magnetoelectric systems and functionalities. We find that Mn interdiffusion from MnTe when interfaced with (Bi,Sb) 2 Te 3 stabilizes as self-organized Mn(Bi,Sb) 2 Te 4 septuple lamellae among alternating (Bi,Sb) 2 Te 3 quintuple layers, as observed using scanning transmission electron microscopy and depth-sensitive polarized neutron reflectometry. We further demonstrate a valuable combination of magnetic and topological orders in these naturally formed Mn(Bi,Sb) 2 Te 4 –(Bi,Sb) 2 Te 3 heterostructures, which are exchange-coupled with MnTe. Magnetotransport experiments and quantum magnetism simulations reveal that, above its own Néel temperature T N ∼ 20 K, Mn(Bi,Sb) 2 Te 4 mediates the exchange field leading to an anomalous Hall effect at the (Bi,Sb) 2 Te 3 /MnTe interface, with an enhanced interfacial T N exceeding 200 K, approaching that of the bulk MnTe. This magnetic interface, in turn, allows a robust and deterministic spin–orbit torque switching without an external magnetic field at a low critical current density of 3 × 10 5 A cm –2 . The antiferromagnetically coupled architecture of Mn(Bi,Sb) 2 Te 4 –(Bi,Sb) 2 Te 3 /MnTe, featuring magnetic and topological proximity effects across a chalcogenide backbone, is rich in fundamental interface physics and holds the potential for practical applications in spintronics.

magnetic topological insulator↗

Understanding palladium–tellurium cluster formation on WTe2: From a kinetically hindered distribution to thermodynamically controlled monodispersity

Abstract A fundamental understanding of the transition metal dichalcogenide (TMDC)–metal interface is critical for their utilization in a broad range of applications. We investigate how the deposition of palladium (Pd), as a model metal, on WTe2(001), leads to the assembly of Pd into clusters and nanoparticles. Using X-ray photoemission spectroscopy, scanning tunneling microscopy imaging, and ab initio simulations, we find that Pd nucleation is driven by the interaction with and the availability of mobile excess tellurium (Te) leading to the formation of Pd-Te clusters at room temperature. Surprisingly, the nucleation of Pd-Te clusters is not affected by intrinsic surface defects, even at elevated temperatures. Upon annealing, the Pd-Te nanoclusters adopt an identical nanostructure and are stable up to ∼523 K. Density functional theory calculations provide a foundation for our understanding of the mobility of Pd and Te atoms, preferential nucleation of Pd-Te clusters, and the origin of their annealing-induced monodispersity. These results highlight the role the excess chalcogenide atoms may play in the metal deposition process. More broadly, the discoveries of synthetic pathways yielding thermally robust monodispersed nanostructures on TMDCs are critical to the manufacturing of novel quantum and microelectronics devices and catalytically active nano-alloy centers.

36 MATERIALS SCIENCE↗

Synergistic role of Sn-doping on the thermal and electrical properties of sinnerite Cu 6 As 4 S 9

Sinnerite Cu 6 As 4 S 9 has been identified as a promising material for optoelectronic applications, with potential for other energy-related applications; however, knowledge of the electrical and thermal properties as well as the mechanisms underlying transport in sinnerite is lacking. Here, we present an investigation of the synthesis, structural, thermal and electrical transport properties of stoichiometric and Sn-doped Cu 6 As 4 S 9 . Sinnerite has a triclinic lattice structure, with highly distorted local atomic coordination environments that, in part, results in its complex structure and bonding. Our results and analyses indicate As 4s 2 lone pair-induced distortions and strong lattice anharmonicity that leads to a relatively short phonon mean free path, resulting in intrinsically very low thermal conductivity. The electrical resistivity for both compositions, Cu 6 As 4-x Sn x S 9 (x = 0, 0.2), are relatively high and varies little with temperature, typical of degenerate semiconductors. An increase in mobility and electrical conductivity was obtained by Sn doping in Cu 6 As 3.8 Sn 0.2 S 9 . This work demonstrates an effective route to synthesize bulk sinnerite as well as advances the knowledge of the properties of sinnerite, as this and other ternary chalcogenides continue to be of interest for potential technologically significant applications.

36 MATERIALS SCIENCE↗

Mechanochemical Synthesis of Sustainable Ternary and Quaternary Nanostructured Cu2SnS3, Cu2ZnSnS4, and Cu2ZnSnSe4 Chalcogenides for Thermoelectric Applications

Copper-based chalcogenides have emerged as promising thermoelectric materials due to their high thermoelectric performance, tunable transport properties, earth abundance and low toxicity. We have presented an overview of experimental results and first-principal calculations investigating the thermoelectric properties of various polymorphs of Cu2SnS3 (CTS), Cu2ZnSnS4 (CZTS), and Cu2ZnSnSe4 (CZTSe) synthesized by high-energy reactive mechanical alloying (ball milling). Of particular interest are the disordered polymorphs of these materials, which exhibit phonon-glass–electron-crystal behavior—a decoupling of electron and phonon transport properties. The interplay of cationic disorder and nanostructuring leads to ultra-low thermal conductivities while enhancing electronic transport. These beneficial transport properties are the consequence of a plethora of features, including trap states, anharmonicity, rattling, and conductive surface states, both topologically trivial and non-trivial. Based on experimental results and computational methods, this report aims to elucidate the details of the electronic and lattice transport properties, thereby confirming that the higher thermoelectric (TE) performance of disordered polymorphs is essentially due to their complex crystallographic structures. In addition, we have presented synchrotron X-ray diffraction (SR-XRD) measurements and ab initio molecular dynamics (AIMD) simulations of the root-mean-square displacement (RMSD) in these materials, confirming anharmonicity and bond inhomogeneity for disordered polymorphs.

36 MATERIALS SCIENCE↗

Theoretical and Experimental Advances in High-Pressure Behaviors of Nanoparticles

Using compressive mechanical forces, such as pressure, to induce crystallographic phase transitions and mesostructural changes while modulating material properties in nanoparticles (NPs) is a unique way to discover new phase behaviors, create novel nanostructures, and study emerging properties that are difficult to achieve under conventional conditions. In recent decades, NPs of a plethora of chemical compositions, sizes, shapes, surface ligands, and self-assembled mesostructures have been studied under pressure by in-situ scattering and/or spectroscopy techniques. As a result, the fundamental knowledge of pressure–structure–property relationships has been significantly improved, leading to a better understanding of the design guidelines for nanomaterial synthesis. In the present review, we discuss experimental progress in NP high-pressure research conducted primarily over roughly the past four years on semiconductor NPs, metal and metal oxide NPs, and perovskite NPs. We focus on the pressure-induced behaviors of NPs at both the atomic- and mesoscales, inorganic NP property changes upon compression, and the structural and property transitions of perovskite NPs under pressure. We further discuss in depth progress on molecular modeling, including simulations of ligand behavior, phase-change chalcogenides, layered transition metal dichalcogenides, boron nitride, and inorganic and hybrid organic–inorganic perovskites NPs. These models now provide both mechanistic explanations of experimental observations and predictive guidelines for future experimental design. Here, we conclude with a summary and our insights on future directions for exploration of nanomaterial phase transition, coupling, growth, and nanoelectronic and photonic properties.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗