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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Triel-Defined Helicity in One-Dimensional III–VI–VII van der Waals Crystals

Inorganic extended lattice solids that bear complex helical motifs manifest unusual physical and quantum states that arise due to their noncentrosymmetric or chiral nature. However, the systematic understanding of how elemental composition influences the structure and physical properties in helical inorganic crystals has been precluded by the rarity of these materials and the lack of modular phases that display such motifs. Here, we report the synthesis of AlSeI single crystals, the first aluminum-containing helical crystal in the III-VI-VII 1D van der Waals class. AlSeI completes the experimentally accessible triel series in the helical selene iodides alongside InSeI and GaSeI. Using the Al, Ga, and In triel series in this selene iodide class, we experimentally demonstrate the evolution of the local quasi-tetrahedral building unit geometry, chain packing, helical parameters, and band gaps based primarily on the identity of the triel atom. Our results underscore the chemical modularity of these phases, the broad range of helical parameters, and the spectrum of electronic states from the visible to the ultraviolet range in this emergent class of 1D, exfoliable, and helical extended lattice solids.

Chemical structure↗
DOE OSTI2025

Hybrid Bismuth Halide with Rich Polymorphism and Second Harmonic Generation Response

Hybrid structures have emerged as a promising class of optical materials, due to their ability to couple the robustness of inorganic and the tunability of organic compounds. However, their application in nonlinear optics (NLO) remains limited, largely due to underexplored factors that drive the formation of noncentrosymmetric structures and NLO property characterization. In this work, we explore the formation, structural and temperature polymorphism, and optical properties of the (Et 3 NH) 3 Bi 2 Br 9 composition, which crystallizes as either noncentrosymmetric or centrosymmetric polymorph. Structural analysis showed that the alignment of [Bi 2 Br 9 ] 3– units dictates the symmetry of phases, as well as the nonlinear optical properties, with the triclinic polymorph exhibiting a second harmonic generation (SHG) response both in visible and IR regions (1.29 × KH 2 PO 4 and 0.08 × AgGaS 2 ). Thermal analysis reveals polymorphic phase transitions and low melting points, making them melt-processable and ionic liquid candidates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

FeSi 4 P 4 and CoSi 3 P 3 : Hidden Gems of Ternary Tetrel Pnictides with Outstanding Nonlinear Optical Properties

Metal silicon phosphides have shown promise as nonlinear optical materials. To be practically useful and cheap, earth-abundant 3d transition metals are preferred over their scarcer and more expensive 4d and 5d counterparts. Here, we developed a synthetic method to produce polycrystalline bulk powders and millimeter-sized single crystals of ternary compounds FeSi 4 P 4 and CoSi 3 P 3 . Both studied compounds have noncentrosymmetric and chiral crystal structures with ordered Si/P arrangements as was confirmed by single-crystal X-ray diffraction and solid-state NMR. Despite the presence of the transition metal, FeSi 4 P 4 and CoSi 3 P 3 are semiconductors with direct band gaps of 1.3 and 1.6 eV, respectively, indicating low-spin d 6 electronic configuration for octahedral Fe 2+ and Co 3+ . Relative to reported sulfide materials, FeSi 4 P 4 and CoSi 3 P 3 small band gap semiconductors demonstrate an outstanding combination of second-harmonic generation (SHG) activity and laser damage threshold (LDT). Both studied materials are phase-matchable with a 2.09 μm laser and not only exhibit 2.5–3.0 times stronger SHG signal than that of the state-of-the-art AgGaS 2 standard but also demonstrate an LDT response of 2.3–2.5 times higher than that of AgGaS 2 (at 1.09 μm laser with a pulse width of 10 ns)-which is unprecedented for small band gap semiconductors.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Ferromagnetic Cr 4 PtGa 17 : A Half-Heusler-Type Compound with a Breathing Pyrochlore Lattice

Here, we describe the crystal structure and elementary magnetic properties of a previously unreported ternary intermetallic compound, Cr 4 PtGa 17 , which crystallizes in a rhombohedral unit cell in the noncentrosymmetric space group R3m. The crystal structure is closely related to those of XYZ half-Heusler compounds, where X, Y, and Z are reported to be single elements only, occupying three different face-centered-cubic sublattices. The new material, Cr 4 PtGa 17 , can be most straightforwardly illustrated by writing the formula as (PtGa 2 )(Cr 4 Ga 14 )Ga (X = PtGa 2 , Y = Cr 4 Ga 14 , Z = Ga); that is, the X and Y sites are occupied by clusters instead of single elements. The magnetic Cr occupies a breathing pyrochlore lattice. Ferromagnetic ordering is found below T C ~ 61 K, by both neutron diffraction and magnetometer studies, with a small, saturated moment of ~0.25 μ B /Cr observed at 2 K, making Cr 4 PtGa 17 the first ferromagnetically ordered material with a breathing pyrochlore lattice. A magnetoresistance of ~140% was observed at 2 K. DFT calculations suggest that the material has a nearly half-metallic electronic structure. The new material, Cr 4 PtGa 17 , the first realization of both a half-Heusler-type structure and a breathing pyrochlore lattice, might pave a new way to achieve novel types of half-Heusler compounds.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Predictive Design of Hybrid Improper Ferroelectric Double Perovskite Oxides

The computational design of suitable multiferroic double perovskite oxides requires finding materials that exhibit sizable polarization, magnetization, and coupling between them. Oxides with the chemical formula of AA'BB'O 6 with building blocks of ABO 3 single perovskite oxides in centrosymmetric Pnma symmetry are strong candidates that have been reported to satisfy such criteria. The system lowers to noncentrosymmetric, polar P2 1 symmetry if A/A' layered and B/B' rocksalt cation orderings are imposed. A detailed compositional search over a variety of chemical spaces followed by evaluating their polarization may lead to the identification of more of these compounds with ferroelectric ordering. The standard density functional theory practices to estimate polarization within the Berry phase formalism require the systems to be perfectly insulating. The number of compounds that can be evaluated using this method is therefore limited. In this work, we introduce a predictive learning strategy based on importance sampling to build a series of machine learning models using results from first-principles simulations to predict polarization and the corresponding switching barrier. The geometry-driven features related to charge states and cationic radii play key roles in predicting the switching barrier with complementary contributions from the key structural mode-based order parameters. These modes become important to draw reasonable predictions of polarization components from machine learning models. In conclusion, our predictive models identify candidates with high polarizations and low switching barriers from a pool of double perovskite oxides, suitable for future investigation for their potential applications in spintronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Solution-Grown Ternary Semiconductors: Nanostructuring and Stereoelectronic Lone Pair Distortions in I–V–VI 2 Materials

Alkali pnictogen dichalcogenides–I–V–VI 2 or APnCh 2 –have been identified as promising semiconducting materials for energy conversion devices. However, the controlled nanoscale synthesis and our understanding of the effects of cation ordering and stereochemically active lone pairs on the structures of these ternary compounds remain underdeveloped. Here, we use solution-phase chemistry to synthesize a family of APnCh 2 materials, including LiSbSe 2 , NaSbS 2 , NaSbSe 2 , NaBiS 2 , and NaBiSe 2 . Our approach utilizes alkali metal hydrides (AH) or carboxylates, A(O 2 CR), PnPh 3 , and elemental chalcogens as synthetic precursors and oleylamine or 1-octadecene as solvents. Synthetic manipulation via fine-tuning of reaction temperature enables control over the degree of ordering caused by the Sb 5s 2 lone pair-induced distortions in NaSbS 2 . Pair distribution function analysis demonstrates that the structure of the Sb-containing phases deviates much more from a disordered rock salt structure than that of the Bi-containing phases. This local distortion, induced by the Sb lone pair, leads to a previously unreported noncentrosymmetric NaSbS 2 crystal structure, which is additionally supported by second-harmonic generation measurements. Infrared and multinuclear solid-state NMR spectroscopies show that oleylamine or chelating carboxylates and, in some cases, unreacted precursors (LiH and PnPh 3 ) remain bound to the nanocrystalline surfaces. Further, a deeper understanding of the local atomic environment, long-range ordering, surface chemistry, and optoelectronic properties of these materials may speed up their fundamental study and application.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Possible unconventional surface superconductivity in the half-Heusler compound YPtBi

Here, we report an extensive study of the noncentrosymmetric half-Heusler superconductor YPtBi, revealing an unusual relation between bulk superconductivity and the possible appearance of surface superconductivity on the (111) oriented surface, at temperatures up to three times the bulk transition temperature. Transport measurements confirmed the low carrier density of the material and its bulk superconducting transition, which was also observed in ac susceptibility through mutual inductance (MI) measurements. However, a weak signature of superconductivity in the MI measurements appeared much above the bulk transition temperature, which was further observed in scanning tunneling spectroscopy, pointing to a possible surface superconducting state. Polar Kerr effect measurements suggest that while the bulk superconductor may exhibit an unusual nodal superconducting state, only the surface state breaks time reversal symmetry. Complementary tunneling measurements on LuPtBi are used to establish the observations on YPtBi, while density-functional theory calculations may shed light on the origin of this unusual surface state.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Bicircular Light Floquet Engineering of Magnetic Symmetry and Topology and Its Application to the Dirac Semimetal Cd 3 As 2

Here, we show that bicircular light (BCL) is a versatile way to control magnetic symmetries and topology in materials. The electric field of BCL, which is a superposition of two circularly polarized light waves with frequencies that are integer multiples of each other, traces out a rose pattern in the polarization plane that can be chosen to break selective symmetries, including spatial inversion. Using a realistic low-energy model, we theoretically demonstrate that the three-dimensional Dirac semimetal Cd 3 As 2 is a promising platform for BCL Floquet engineering. Without strain, BCL irradiation induces a transition to a noncentrosymmetric magnetic Weyl semimetal phase with tunable energy separation between the Weyl nodes. In the presence of strain, we predict the emergence of a magnetic topological crystalline insulator with exotic unpinned surface Dirac states that are protected by a combination of twofold rotation and time reversal (2') and can be controlled by light.

36 MATERIALS SCIENCE↗
DOE OSTI2020

High-temperature short-range order in Mn 3 RhSi

Conventional phase transitions are well understood in terms of the order parameter, based on the Landau–Ginzburg–Wilson theory. However, unconventional magnetic orders have been observed in clean systems such as MnSi. The unconventional magnetic orders of conduction electrons in the metallic phase has been observed for high-temperature superconductors and heavy fermion compounds. However, these unconventional magnetic orders have been limited to relatively low temperatures as quantum phase transitions. Here high-temperature magnetic short-range order is observed as one of the unconventional magnetic orders at temperatures up to 720 K in a noncentrosymmetric intermetallic antiferromagnet Mn 3 RhSi with a well-ordered lattice. The magnetic Mn ions form a hyperkagome network of corner-sharing triangles, where the spins are geometrically frustrated. The spin network is equivalent to that of a spin liquid and non-Fermi-liquid material, β-Mn. Our observation indicates that a metallic phase with magnetic short-range order exists at high temperatures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Giant exciton-enhanced shift currents and direct current conduction with subbandgap photo excitations produced by many-electron interactions

Significance Shift current, a bulk photovoltaic effect, arises from nonlinear light–matter interaction in a noncentrosymmetric crystal under continuous wave illumination. Although it is a promising mechanism for photocurrent generation without p–n junctions, the short-circuit current (which is related to the power efficiency of a solar cell device) is usually low. It is therefore important to understand the physics of the phenomenon and find materials with strong shift current conductivity. We calculate the shift current conductivity including excitonic effects in a real material (monolayer GeS) from first principles. We show that electron–hole interactions can dramatically enhance and qualitatively change shift current in reduced-dimensional materials. Our results indicate low-dimensional materials are promising candidates for next-generation photovoltaic devices with high efficiencies.

Chan, Yang-Hao↗
DOE OSTI2021

Evidence for correlation effects in noncentrosymmetric type-II Weyl semimetals

Topological fermions have mainly been addressed in the limit of weakly correlated systems, while the realization of Kondo-like physics arising from Dirac-Weyl fermions and implying strong correlations is rare. The noncentrosymmetric Weyl fermion R AlGe compounds (with R = La and Ce) provide a promising playground for revealing the impact of electronic correlations driven by f-electron states on Weyl fermions. Here, we tackle their charge dynamics as a function of temperature. Besides spotting typical optical signatures of a type-II Weyl semimetal in both materials, we discover that electronic correlations at low temperatures renormalize the nontrivial bands hosting the Weyl nodes and lead to a reduction of the Fermi velocity as well as an enhancement of the charge carriers effective mass in CeAlGe with respect to LaAlGe, both being a fingerprint of a so-called Weyl-Kondo system.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Field-induced transition within the superconducting state of CeRh 2 As 2

Not your usual superconductor Most superconductors have only one superconducting phase. Khim et al . measured the magnetic susceptibility of the heavy fermion material CeRh 2 As 2 to reveal the presence of two distinct superconducting phases, one of which emerges from the other when an external magnetic field is applied (see the Perspective by Pourret and Knebel). The researchers ascribe the unusual properties of CeRh 2 As 2 to its crystal structure, which is globally centrosymmetric but consists of noncentrosymmetric layers. —JS

Science & Technology - Other Topics↗