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34 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

One Dimensional Topological Nanomaterials and Superconductivity (Final Technical Report)

The project synthesized and made transport properties of topological crystalline insulator tin telluride (SnTe) nanowires and other topological materials, such as MoTe 2 and WTe 2 . The transport properties of the nanowires were correlated with the diameter of the nanowire, in terms of the ferroelectric phase transition temperature, magnetoresistance response, and Josephson junction behaviors as a function of the nanowire diameter. The most important observation was the proximity-induced superconductivity in SnTe nanowires, which suggests time reversal symmetry breaking.

36 MATERIALS SCIENCE↗
NASA NTRS1982

Ground based studies for the space processing of lead-tin-telluride

This paper summarizes the results of a series of studies dealing with crystal growth from the melt and in particular, the growth of the narrow bandgap semiconductor PbSnTe by the Bridgman technique. Theoretical calculations have shown that for low Prandtl number fluids such as semiconductors, convection has no effect on the temperature field in the melt but has a significant effect on the compositional field. They also show that convective flow will exist in a Bridgman growth system on earth, even in the 'thermally stable' configuration. Measurements of the specific heat have been made up to temperatures of 722 C. The thermal diffusivity has been measured up to 1010 C which includes values for the melt. The interdiffusion coefficients for PbTe and SnTe in the melt have been determined. A technique has been developed and tested which provides a vacuum tight quartz ampoule with electrical feedthroughs for interface demarcation studies during the Bridgman growth. Analysis of crystals grown has indicated that the PbSnTe system is solutally unstable and the distribution of SnTe in the crystal, after an anomalous first to freeze region, follows that predicted by Pfann for convection controlled growth. Studies of the amount of supercooling in PbSnTe indicate that this may explain an anomalous composition distribution in the first to freeze region of an unseeded growth.

Crouch, R. K.↗
NASA NTRS1991

Ground based preparation for microgravity growth of alloy semiconductors

Ground-based research conducted in order to prepare a microgravity space flight experiment is presented. The thermophysical properties of a PbSnTe alloy used for semiconductors are investigated, and furnace calibration and fluid-flow measurements are performed. The alloy has a zero energy crossing at approximately 40 percent SnTe in its band-gap vs composition diagram, which facilitates the design of long-wavelength IR detectors and lasers. The uniformity of devices made from this material depends on the ratio of PbTe and SnTe and requires the composition of the crystal growth to be closely controlled. The main obstacle to such control is the fact that liquid of this material is always solutally or thermally unstable, and, in a high-temperature gradient, the double convective instability cannot be made stable by balancing thermal and solutal expansion. In order to extend the science of crystal growth, the limits of suppression of convection have to be tested in low earth orbit.

Fripp, Archibald L.↗
NASA NTRS1999

Growth of Compound Semiconductors in a Low Gravity Environment: Microgravity Growth of PbSnTe

The growth of the alloy compound semiconductor lead tin telluride (PbSnTe) was chosen for a microgravity flight experiment in the Advanced Automated Directional Solidification Furnace (AADSF), on the United States Microgravity Payload-3 (USMP-3) and on USMP-4 Space Shuttle flights in February, 1996, and November, 1997. The objective of these experiments was to determine the effect of the reduction in convection, during the growth process, brought about by the microgravity environment. The properties of devices made from PbSnTe are dependent on the ratio of the elemental components in the starting crystal. Compositional uniformity in the crystal is only obtained if there is no significant mixing in the liquid during growth. Lead tin telluride is an alloy of PbTe and SnTe. The technological importance of PbSnTe lies in its band gap versus composition diagram which has a zero energy crossing at approximately 40% SnTe. This facilitates the construction of long wavelength (>6 micron) infrared detectors and lasers. Observations and experimental methods of crystal growth of PbSnTe on both Space Shuttle Flights are presented.

Fripp, Archibald L.↗
DOE OSTI2023

Microscale Imaging of Thermal Conductivity Suppression at Grain Boundaries

Abstract Grain‐boundary engineering is an effective strategy to tune the thermal conductivity of materials, leading to improved performance in thermoelectric, thermal‐barrier coatings, and thermal management applications. Despite the central importance to thermal transport, a clear understanding of how grain boundaries modulate the microscale heat flow is missing, owing to the scarcity of local investigations. Here, thermal imaging of individual grain boundaries is demonstrated in thermoelectric SnTe via spatially resolved frequency‐domain thermoreflectance. Measurements with microscale resolution reveal local suppressions in thermal conductivity at grain boundaries. Also, the grain‐boundary thermal resistance – extracted by employing a Gibbs excess approach – is found to be correlated with the grain‐boundary misorientation angle. Extracting thermal properties, including thermal boundary resistances, from microscale imaging can provide comprehensive understanding of how microstructure affects heat transport, crucially impacting the materials design of high‐performance thermal‐management and energy‐conversion devices.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Computational Discovery of Ultralow Thermal Conductivity in the Energy-Degenerate Polymorphic Crystal Family A 2 M 2 M’Q 4

Crystalline materials, characterized by their well-defined lattices, typically exhibit a unique global thermodynamic minimum for a specific composition. However, in this study, we discover a quaternary chalcogenide family, A 2 M 2 M’Q 4 (A: alkali metals; M: coinage metal; M’: transition or group-IVA metals; Q: chalcogens), that exhibits pervasive energy (near-)degeneracy. For a given composition, multiple structurally distinct polymorphs exist within a formation enthalpy window of only a few milli-electron volts per atom. We quantify this inherent structural flexibility using a dedicated descriptor, σ f : the standard deviation of formation enthalpies among degenerate (meta)stable polymorphs. The consistently low σf observed across the A 2 M 2 M’Q 4 family signifies a characteristically shallow and frustrated potential energy landscape, which drives pronounced lattice anharmonicity, marking these materials as prime candidates for ultralow lattice thermal conductivity (κ L ). Employing an advanced high-throughput computational framework that integrates thermodynamics, lattice dynamics, and thermal conductivity calculations, we screen 1215 A 2 M 2 M’Q 4 compounds, identifying 30 stable candidates with κ L < 0.5 W m –1 K –1 at 300 K. Among them, Rb 2 Ag 2 SnTe 4 and Rb 2 Au 2 HfTe 4 , two representatives from the IVA and TM subgroups, are predicted to show ultralow room-temperature κ L of 0.174 W m –1 K –1 and 0.295 W m –1 K –1 , respectively. A systematic analysis suggests that the nonbonding and antibonding states induced by “dual rattlers” are the origin of low thermal conductivity in these compounds. Our results position the A 2 M 2 M’Q 4 family as a rich source of intrinsic thermal insulators and suggest that polymorphic energy degeneracy may serve as a valuable signpost for identifying crystalline families with potential anharmonicity.

cations↗
DOE OSTI2021

Metastable piezoelectric group-IV monochalcogenide monolayers with a buckled honeycomb structure

Multiple two-dimensional materials are being naïvely termed stable on the grounds of displaying phonon dispersions with no negative frequencies and of not collapsing on molecular dynamics calculations at fixed volume. But, if these phases do not possess the smallest possible structural energy, how does one understand and establish their actual meta stability? To answer this question, twelve two-dimensional group-IV monochalcogenide monolayers (SiS, SiSe, SiTe, GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, and PbTe) with a buckled honeycomb atomistic structure—belonging to symmetry group P3m1—displaying an out-of-plane intrinsic electric polarization are shown to be metastable by three independent methods. First, we uncover a coordination-preserving structural transformation from the low-buckled honeycomb structure onto the lower-energy Pnm2 1 (or Pmmn for PbS, PbSe, and PbTe) phase to estimate energy barriers E B that must be overcome during such structural transformation. Using the curvature of the local minima and E B as inputs to Kramers escape formula, large escape times are found, implying the structural metastability of the buckled honeycomb phase (with the exception of PbS and PbSe, these phases display escape times ranging from 700 years to multiple times the age of the universe and can be considered “stable” for practical purposes in that relative sense). The second demonstration is provided by phonon dispersion relations that include the effect of long-range Coulomb forces and display no negative vibrational modes. The third and final demonstration of structural metastability is furnished by room-temperature ab initio molecular dynamics for selected compounds. Here, the magnitude of the electronic band gap evolves with chemical composition. Different from other binary two-dimensional compounds such as transition metal dichalcogenide monolayers and hexagonal boron nitride monolayers which only develop an in-plane piezoelectric response, the twelve group-IV monochalcogenide monolayers with a buckled honeycomb structure also display out-of-plane piezoelectric properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Anomalous thermoelectricity at the two-dimensional structural transition of SnSe monolayers

The thermoelectric figure of merit ZT comprises electronic and vibrational contributions that drastically change across phase transitions, and the most common theoretical ab initio approach to thermoelectricity fails to describe the evolution of ZT across finite-temperature structural transitions in its entirety. Furthermore, while the thermoelectric behavior of bulk SnSe has been extensively studied, SnSe monolayers have been experimentally realized only recently, and the existent prediction of thermoelectricity on this two-dimensional material is unreliable because it misses its structural transition altogether. SnSe monolayers (and similar GeS, GeSe, GeTe, SnS, and SnTe monolayers) experience a temperature-induced two-dimensional Pnm2 1 → P4/nmm structural transition precipitated by the softening of vibrational modes, and we describe their thermoelectric properties across the phase transition, using molecular dynamics data to inform both electronic and vibrational coefficients directly and within the same footing. Similar to recent experimental observations pointing to an overestimated ZT past the transition temperature in bulk SnSe, we find a smaller ZT on SnSe monolayers when compared to its value predicted by the standard paradigm, due to the dramatic changes in the electrical conductivity and lattice thermal conductivity as the structural transition ensues. Here, the process described here lends a strong focus to both the vibrational and electronic evolutions throughout the structural transition, and it applies to thermoelectric materials undergoing thermally driven solid-to-solid structural phase transitions in one, two, and three dimensions.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Coexistence of ferromagnetism and antiferromagnetic dimers in topological insulators

The addition of magnetic impurities in topological insulators (TIs) can drive ferromagnetic order that leads to quantum anomalous Hall transport well below the Curie temperature. The fragility of the quantized regime has been ascribed to the random nature of the magnetic moment distribution. Here, we refine this hypothesis by using inelastic neutron scattering and density-functional theory calculations to show that two antagonistic components define the magnetism in Mn-substituted SnTe, thereby limiting the effectiveness of dilute magnetic TIs. One component is strongly bound antiferromagnetic dimers that compete with ferromagnetic order. In conclusion, the other component consists of undimerized moments where ferromagnetic order develops via long-range interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

Exploring nonlinear Rashba effect and spin Hall conductivity in Janus MXenes W 2 ⁢CO ⁢𝑋 (𝑋=S, Se, Te)

Rashba spin-orbit coupling (RSOC) facilitates spin manipulation without relying on an external magnetic field, opening up exciting possibilities for advanced spintronic devices. In this paper, we examine the effects of crystal momentum (𝑘) nonlinearity and anisotropy on the conventional Rashba effect, with a particular focus on their impact on the spin Hall conductivity (SHC) in a newly predicted family of 2D Janus materials, W 2 ⁢CO⁢𝑋 (𝑋 =S, Se, Te). Using first-principles density functional theory calculations, we confirm the dynamical and mechanical stability of the studied 2D materials. Strikingly, this materials family exhibits pronounced nonlinear Rashba spin splitting at the Γ point of Brillouin zone near the Fermi level, which cannot be adequately described by the linear-𝑘 Rashba model. Therefore, third-order momentum contributions (𝑘 3 ) must be incorporated into the Rashba Hamiltonian. Our analysis reveals that among the studied systems, W 2 ⁢COS exhibits the highest 𝑘 3 contribution of −45.9 eV Å 3 , despite having the lowest linear Rashba constant. Here, a detailed analysis of electronic structure reveals topologically nontrivial behavior in these 2D materials, yielding sizable SHC that is primarily governed by the nonlinear Rashba effect. Notably, these materials also exhibit large spin Hall angle (0.018–2.5 at E 𝐹 ), which is comparable to that of in bulk topological insulators like Bi 2 ⁢Se 3 and Bi 2 ⁢Te 3 , and surpassing those in narrow bandgap bulk semiconductors GeTe and SnTe, as well as heavy metals such as Pt. Sizable SHC, large spin Hall angles, and the ability to tune SHC via electric fields without altering the topological properties, rooted in the crystal field splitting, underscore the potential of these materials for spintronic applications.

Electronic structure↗
NASA NTRS1971

Composition stability limits for the rocksalt-structure phase /Pb1-y Sny/1-xTex from lattice parameter measurements.

The parameter values measured are in agreement with those reported by Mazelsky and Lubell (1963) and data of Bis and Dixon (1969). The measurements for SnTe introduce a large amount of data into a defect model analysis that shows that the ratio of the number of holes per tin-vacancy acceptor to the 77 K Hall factor is independent of the apparent hole concentration. The measurements reveal some interesting problems in handling the Sn-rich alloys in fine powder form due to the uptake of oxygen.

Brebrick, R. F.↗
NASA NTRS2011

Forced ion migration for chalcogenide phase change memory device

Non-volatile memory devices with two stacked layers of chalcogenide materials comprising the active memory device have been investigated for their potential as phase change memories. The devices tested included GeTe/SnTe, Ge.sub.2Se.sub.3/SnTe, and Ge.sub.2Se.sub.3/SnSe stacks. All devices exhibited resistance switching behavior. The polarity of the applied voltage with respect to the SnTe or SnSe layer was critical to the memory switching properties, due to the electric field induced movement of either Sn or Te into the Ge-chalcogenide layer. One embodiment of the invention is a device comprising a stack of chalcogenide-containing layers which exhibit phase change switching only after a reverse polarity voltage potential is applied across the stack causing ion movement into an adjacent layer and thus "activating" the device to act as a phase change random access memory device or a reconfigurable electronics device when the applied voltage potential is returned to the normal polarity. Another embodiment of the invention is a device that is capable of exhibiting more that two data states.

Campbell, Kristy A.↗
NASA NTRS2012

Forced ion migration for chalcogenide phase change memory device

Non-volatile memory devices with two stacked layers of chalcogenide materials comprising the active memory device have been investigated for their potential as phase-change memories. The devices tested included GeTe/SnTe, Ge.sub.2Se.sub.3/SnTe, and Ge.sub.2Se.sub.3/SnSe stacks. All devices exhibited resistance switching behavior. The polarity of the applied voltage with respect to the SnTe or SnSe layer was critical to the memory switching properties, due to the electric field induced movement of either Sn or Te into the Ge-chalcogenide layer. One embodiment of the invention is a device comprising a stack of chalcogenide-containing layers which exhibit phase-change switching only after a reverse polarity voltage potential is applied across the stack causing ion movement into an adjacent layer and thus "activating" the device to act as a phase-change random access memory device or a reconfigurable electronics device when the applied voltage potential is returned to the normal polarity. Another embodiment of the invention is a device that is capable of exhibiting more than two data states.

Campbell, Kristy A.↗
NASA NTRS2013

Forced Ion Migration for Chalcogenide Phase Change Memory Device

Non-volatile memory devices with two stacked layers of chalcogenide materials comprising the active memory device have been investigated for their potential as phase-change memories. The devices tested included GeTe/SnTe, Ge2Se3/SnTe, and Ge2Se3/SnSe stacks. All devices exhibited resistance switching behavior. The polarity of the applied voltage with respect to the SnTe or SnSe layer was critical to the memory switching properties, due to the electric field induced movement of either Sn or Te into the Ge-chalcogenide layer. One embodiment of the invention is a device comprising a stack of chalcogenide-containing layers which exhibit phase-change switching only after a reverse polarity voltage potential is applied across the stack causing ion movement into an adjacent layer and thus "activating" the device to act as a phase-change random access memory device or a reconfigurable electronics device when the applied voltage potential is returned to the normal polarity. Another embodiment of the invention is a device that is capable of exhibiting more than two data states.

Campbell, Kristy A↗