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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Designing Magnetic Properties in CrSBr through Hydrostatic Pressure and Ligand Substitution

Abstract Magnetic van der Waals (vdW) materials are a promising platform for producing atomically thin spintronic and optoelectronic devices. The A‐type antiferromagnet CrSBr has emerged as a particularly exciting material due to its high magnetic ordering temperature, semiconducting electrical properties, and enhanced chemical stability compared to other vdW magnets. Exploring mechanisms to tune its magnetic properties will facilitate the development of nanoscale devices based on vdW materials with designer magnetic properties. Here it is investigated how the magnetic properties of CrSBr change under pressure and ligand substitution. Pressure compresses the unit cell, increasing the interlayer exchange energy while lowering the Néel temperature. Ligand substitution, realized synthetically through Cl alloying, anisotropically compresses the unit cell and suppresses the Cr‐halogen covalency, reducing the magnetocrystalline anisotropy energy and decreasing the Néel temperature. A detailed structural analysis combined with first‐principles calculations reveals that alterations in the magnetic properties are intricately related to changes in direct Cr–Cr exchange interactions and the Cr–anion superexchange pathways. Further, it is demonstrated that Cl alloying enables chemical tuning of the interlayer coupling from antiferromagnetic to ferromagnetic, which is unique among known two‐dimensional magnets.

Telford, Evan J.↗
DOE OSTI2025

Technical Routes to Achieve High Circular Polarized Luminescence in Chiral Perovskites: A Mini‐Review

Chiral hybrid organic-inorganic perovskites (HOIPs) have emerged as promising materials for optoelectronic and spintronic applications, leveraging unique properties such as circularly polarized luminescence (CPL), circularly polarized nonlinear optical (NLO) emission, and chiral-induced spin selectivity (CISS). However, challenges remain in stabilizing these materials under environmental stresses and precisely controlling chirality for scalable use. This review summarizes five main strategies to induce chirality in HOIPs, i.e., direct incorporation of chiral cations, surface modification with chiral ligands, ion doping, template-induced chirality, and chiral metasurfaces. Each approach offers distinct advantages for optimizing CPL efficiency and device stability, paving the way for next-generation applications in CPL detectors, information encryption, spintronic devices, etc.

14 SOLAR ENERGY↗
DOE OSTI2013

Fullerene "Superhalogen" Radicals: The Substituent Effect on Electronic Properties of 1,7,11,24,27-C60X5

Hexasubstituted fullerenes with the skew pentagonal pyramid (SPP) addition pattern are predominantly formed in many types of reactions and represent important and versatile building blocks for supramolecular chemistry, biomedical and optoelectronic applications. Regioselective synthesis and characterization of the new SPP derivative, C60(CF3)4(CN)H, in this work led us to the experimental identification of the new family of "superhalogen fullerene radicals", species with the gas-phase electron affinity higher than that of the most electronegative halogens, F and Cl. Low-temperature photoelectron spectroscopy and DFT studies of different C60X5 radicals reveal a profound effect of X groups on their electron affinities (EA), which vary from 2.76 eV (X = CH3) to 4.47 eV (X= CN). The measured gas-phase EA of the newly synthesized C60(CF3)4CN equals 4.28 (1) eV, which is ca. 1 eV higher than the EA of Cl atom. An observed remarkable stability of C60(CF3)4CN– in solution under ambient conditions opens new venues for design of air-stable molecular complexes and salts for supramolecular structures of electroactive functional materials.

electron affinity↗
DOE OSTI2017

An Imide-Based Pentacyclic Building Block for n-Type Organic Semiconductors

A new electron-deficient unit with fused 5-heterocyclic ring was developed by replacing a cyclopenta-1,3-diene from electron-rich donor indacenodithiophene (IDT) with cyclohepta- 4,6-diene-1,3-diimde unit. The imide bridging endows BBI with fixed planar configuration and both low the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbit (LUMO) energy levels. Organic field-effect transistors (OFETs) based on BBI polymers exhibit electron mobility up to 0.34 cm2 V-1 s-1, which indicates that the BBI is a promising ntype semiconductor for optoelectronics.

36 MATERIALS SCIENCE↗
DOE OSTI2019

(CH 3 NH 3 ) AuX 4 ·H 2 O (X=Cl, Br) and (CH 3 NH 3 ) AuCl 4 : Low-Band Gap Lead-Free Layered Gold Halide Perovskite Materials

Perovskite solar cells have recently enabled power conversion efficiency comparable to established technologies such as silicon and cadmium telluride. Ongoing efforts to improve the stability of halide perovskites in ambient air has yielded promising results. However, the presence of toxic heavy element lead (Pb) remains a major concern requiring further attention. Herein, we report three new Pb-free hybrid organic–inorganic perovskite-type halides based on gold (Au), (CH 3 NH 3 )AuBr 4 ·H 2 O ( 1 ), (CH 3 NH 3 )AuCl 4 ·H 2 O ( 2 ), and (CH 3 NH 3 )AuCl 4 ( 3 ). Hydrated compounds 1 and 2 crystallize in a brand-new structure type featuring perovskite-derived 2D layers and 1D chains based on pseudo-octahedral AuX 6 building blocks. In contrast, the novel crystal structure of the solvent-free compound 3 shows an exotic non-perovskite quasi-2D layered structure containing edge- and corner-shared AuCl 6 octahedra. The use of Au metal instead of Pb results in unprecedented low band gaps below 2.5 eV for single-layered metal chlorides and bromides. Moreover, at room temperature the three compounds show a weak blue emission due to the electronic transition between Au-6s and Au-5d, in agreement with the density function theory (DFT) calculation results. These findings are discussed in the context of viability of Au-based halides as alternatives for Pb-based halides for optoelectronic applications.

13 HYDRO ENERGY↗
DOE OSTI2024

Impact of Dihedral Angle in Conjugated Organic Cation on the Structures and Properties of Organic‐Inorganic Lead Iodides

Abstract Conjugated organic cations are intriguing for organic‐inorganic halide perovskites due to their direct participation in the optoelectronic properties of hybrid materials. In conjugated cations, the dihedral angle, or torsion angle, between adjacent aromatic rings is a critical secondary structural element. This angle influences not only the shape of the cations but also the overlap between the π‐orbitals on adjacent rings, thereby affecting their electronic properties. Understanding how variations in the dihedral angle impact the structure and properties of hybrid organic‐inorganic metal halides (HOIMHs) is fundamentally important. In this study, we utilized 2,2′‐dimethyl bipyridinium as the organic cation, reacting it with PbI₂ to form hybrid lead iodides. Remarkably, variations in the dihedral angle between the two pyridinium rings resulted in the formation of two distinct crystal structures with different band gaps. Our findings demonstrate that manipulating the dihedral angle offers a novel approach to controlling the structures and properties of hybrid metal halides with conjugated cations.

Chandra Patra, Bidhan [Department of Chemistry and↗
DOE OSTI2018

Effect of Material Structure on Photoluminescence of ZnO/MgO Core-Shell Nanowires

Zinc oxide (ZnO) nanowires are widely studied for use in ultraviolet optoelectronic devices, such as nanolasers and sensors. Nanowires (NWs) with an MgO shell exhibit enhanced band-edge photoluminescence (PL), a result previously attributed to passivation of ZnO defects. However, we find that processing the ZnO NWs under low oxygen partial pressure leads to an MgO-thickness-dependent PL enhancement owing to the formation of optical cavity modes. Conversely, processing under higher oxygen partial pressure leads to NWs that support neither mode formation nor band-edge PL enhancement. High-resolution electron microscopy and density-functional calculations implicate the ZnO m-plane surface morphology as the key determinant of core-shell structure and cavity-mode optics. A ZnO surface with atomic steps along the m-plane in the c-axis direction stimulates the growth of a smooth MgO shell that supports guided-wave optical modes and enhanced UV PL. On the other hand, a smoother ZnO surface leads to nucleation of a rough cladding layer which supports neither enhanced UV PL nor optical cavity modes. Finite-element analysis shows a clear correlation between allowed Fabry-Perot and whispering gallery modes and enhanced UV-PL. Finally, these results point the way to fabricating ZnO/MgO core-shell nanowires for more efficient UV nanolasers, scintillators, and sensors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2020

Polymorphic Metastability in Colloidal Semiconductor Nanocrystals

Metastable polymorphs of inorganic solids often possess material properties not present in the corresponding thermodynamic polymorphs, making them targets for the development of new functional materials. In contrast with isolating metastable bulk materials, syntheses of metastable polymorphs on the nanoscale are aided by fast non-equilibrium reaction kinetics and the favorable thermodynamic influence of surface energies, giving rise to greater ease of access to metastable high-temperature polymorphs and, in some cases, new polymorphs that do not exist in the bulk. The syntheses of metastable semiconductor nanocrystals are of interest for their potentially unique optoelectronic and physicochemical properties. However, in many material systems, synthesizing nanocrystalline products away from thermodynamic equilibrium in a predictable manner remains an outstanding challenge. This review outlines direct synthetic methodologies that have been developed to enable control over the nucleation and growth of metastable polymorphs of semiconductor nanocrystals by tailoring reaction conditions, precursor kinetics, ligand and surface effects, and other synthetic levers. The case studies reviewed herein expound on the direct syntheses of metastable ZnSe, Cu 2 SnSe 3 , CuInSe 2 , Ag 2 Se, and AgInSe 2 nanocrystals, and although there remain numerous examples of metastable nanocrystal syntheses outside of these metal chalcogenide systems, the concepts discussed are of general utility to the field of metastable nanocrystal syntheses as a whole. Explicit examples in which new functional properties are afforded by metastable polymorphs of the aforementioned material systems are presented within the context of applications for solar cells, photonics, and optical sensing. Finally, the factors that affect the kinetic persistence of metastable nanocrystalline polymorphs are discussed at length for these material systems.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Understanding the Photocatalytic Properties of Pt/CeO x /TiO 2 : Structural Effects on Electronic and Optical Properties

Ceria-titania interfaces play a crucial role in different chemical processes but are especially promising for the photocatalytic splitting of water using light in the visible wavelength region when Pt is added to the system. Yet, the complexity of this hierarchical structure hampers the study of the origin of its outstanding properties. In this article, the structural, electronic and optoelectronic properties of CeO 2 /TiO 2 systems containing 1D, 2D, and 3D particles of ceria are analyzed by means of density functional calculations. Adsorption sites and vacancy effects have been studied to model Pt adsorption. Density of states calculations and absorption spectra simulations explain the behavior of these systems. Conclusively, these models are used for the screening of other metals that can be combined with this heterostructure to possibly find more efficient water splitting photocatalysts.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Unveiling the Photo- and Thermal-Stability of Cesium Lead Halide Perovskite Nanocrystals

Lead halide perovskites possess unique characteristics that are well-suited for optoelectronic and energy capture devices, however, concerns about their long-term stability remain. Limited stability is often linked to the methylammonium cation, and all-inorganic CsPbX 3 (X = Cl, Br, I) perovskite nanocrystals have been reported with improved stability. In this work, the photostability and thermal stability properties of CsPbX 3 (X = Cl, Br, I) nanocrystals were investigated via electron microscopy, x-ray diffraction, thermogravimetric analysis coupled with FTIR (TGA-FTIR), ensemble and single particle spectral characterization. CsPbBr 3 was found to be stable under 1-sun illumination for 16 h in ambient conditions, although single crystal luminescence analysis after illumination via a solar simulator indicates that the luminescence states are changing over time. CsPbBr 3 was also stable to heating to 250°C. Large CsPbI 3 crystals (34 ± 5 nm) were shown to be the least stable composition under the same conditions as both XRD reflections and Raman bands diminish under irradiation; and with heating the (black) phase reverts to the non-luminescent $δ$ phase. Smaller CsPbI 3 nanocrystals (14 ± 2 nm) purified by a different washing strategy exhibited improved photostability with no evidence of crystal growth but were still thermally unstable. Both CsPbCl 3 and CsPbBr 3 show crystal growth under irradiation or heat, likely with a preferential orientation based on XRD patterns. TGA-FTIR revealed nanocrystal mass loss was only from liberation and subsequent degradation of surface ligands. Encapsulation or other protective strategies should be employed for long-term stability of these materials under conditions of high irradiance or temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Computational and Experimental Investigation of Chiral and Achiral Two‐Dimensional Organic Lead Bromide Perovskites: Octahedral Distortions and Electronic and Optical Properties

A computational investigation is presented, in conjunction with synthesis and experimental characterization, into the structural, electronic, and optical properties of layered two-dimensional organic lead bromide perovskites. Materials based on the chiral (R/S)-4-fluoro-α-methylbenzylammonium (R/S-FMBA), which have been shown to lead to bright room-temperature circularly polarized luminescence, are contrasted with the similar achiral 4-fluorobenzylammonium (FBA). Using density functional theory (DFT) with van der Waals (vdW) corrections, relaxed structures (compared with X-ray diffraction, XRD) and optical absorption spectra (compared with experiments) are studied, as well as band structure and orbital character of transitions. A Python code is developed and provided to calculate octahedral distortions and compare DFT and XRD results, finding that vdW corrections are important for accuracy and that DFT overestimates octahedral tilt angles. (FMBA) 2 PbBr 4 shows among the largest tilt angle differences (often termed Δ β ) reported, 14°–15°, indicating strong inversion symmetry-breaking, which enables its chiral emission. A large resulting Dresselhaus spin-splitting effect is found. The lowest-energy optical transitions involve the perovskite only and are polarized within the layer. This work furthers understanding of structure-property relations with applications to optoelectronics and spintronics.

UV/vis spectroscopy↗
DOE OSTI2020

Recent Progress in Engineering Metal Halide Perovskites for Efficient Visible‐Light‐Driven Photocatalysis

Abstract Artificial photosynthesis has attracted increasing attention due to recent environmental and energy concerns. Metal halide perovskites (MHPs) demonstrating excellent optoelectronic properties have currently emerged as novel and efficient photocatalytic materials. Herein, the structural features of MHPs that are responsible for the photoinduced charge separation and charge migration properties are briefly introduced, and then important and necessary photophysical and photochemical aspects of MHPs related to photoredox catalysis are summarized. Subsequently, the applications of MHPs for solar energy harvesting and photocatalytic conversion, including H 2 evolution, CO 2 reduction, degradation of organic pollutants, and photoredox organic synthesis, are extensively demonstrated, with a focus on strategies for improving the performance (e.g., selectivity, activity, stability, recyclability, and environmental compatibility) of these MHP‐based photocatalytic systems. To conclude, existing challenges and prospects on the future development of MHP‐based materials towards photoredox catalysis applications are detailed.

Han, Chuang↗
DOE OSTI2021

Laser-Induced Recoverable Fluorescence Quenching of Perovskite Films at a Microscopic Grain Scale

Understanding the fundamental properties of metal-halide perovskite materials is driving the development of novel optoelectronic applications. Here, in this paper, we report the observation of a recoverable laser-induced fluorescence quenching phenomenon in perovskite films with a microscopic grain-scale restriction, accompanied by spectral variations. This fluorescence quenching depends on the laser intensity and the dwell time under Auger recombination dominated conditions. These features indicate that the perovskite lattice deformation may take the main responsibility for the transient and show a new aspect to understand halide perovskite photo-stability. We further modulate this phenomenon by adjusting the charge carrier recombination and extraction, revealing that efficient carrier transfer can improve the bleaching resistance of perovskite grains. Our results provide future opportunities to attain high-performance devices by tuning the perovskite lattice disorder and harvesting the energetic carriers.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Engineering Electronic Band Structure of Indium-doped Cd 1-x Mg x O Alloys for Solar Power Conversion Applications

CdO-based transparent conducting oxide thin films have great potential applications in many optoelectronic devices because of their high mobility, low resistivity, and high transparency over a wide spectral range. However, because of the low band gap of only 2.2 eV, the transparency of this material is limited in the UV spectral range. Alloying of undoped CdO with a larger band gap material such as MgO increases the band gap but tends to degrade electrical conductivity. Recently, it has been demonstrated that In doping of CdO greatly improves the electrical characteristic of this material by increasing both the carrier density and the mobility. In this work, we present a comprehensive study on CdMgO alloys doped with up to 4 % In. Here, we show that the doping with In extends the composition range of conducting films with a composition of up to 40% of Mg and a band gap of 3.5 eV. Our results could open up a new pathway to transparent conducive oxides that could be used as low-resistivity contacts and UV-transparent electrn emitter windows in thin-film photovoltaic technologies.

14 SOLAR ENERGY↗
DOE OSTI2021

Crystalline Supramolecular Polymers: Dynamics, Chirality, and Function

Inspired by biological systems, supramolecular polymers have emerged over the past three decades as an important way to form functional structures with potential to tune the internal order and dynamics and to create materials with the potential for responsiveness, reconfigurability, and recyclability. We focus here on several recent examples of ordered supramolecular polymers with a significant extent of internal order that results in crystalline molecular packing, or with dynamics that allow them to undergo structural reconfiguration. These examples highlight the spectrum of molecular mobility that the noncovalently bound constituents can experience. Furthermore, these materials have found interesting functions in their interaction with chiral biological systems and in their ability to form materials with interesting optoelectronic and photocatalytic behavior.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A fast scheme to calculate electronic couplings between P3HT polymer units using diabatic orbitals for charge transfer dynamics simulations

We propose a fast and accurate calculation method to compute the electronic couplings between molecular units in a thiophene-ring-based polymer chain mimicking a real organic semiconducting polymer, poly(3-hexylthiophene). Through a unit block diabatization scheme, the method employed minimal number of diabatic orbitals to compute the site energies and electronic couplings, which were validated by comparing with benchmark density functional theory calculations. In addition, by using the obtained electronic couplings, a quantum dynamics simulation was carried out to propagate a hole initially localized in a thiophene-ring unit of the polymer chain. Here, this work establishes a simple, efficient, and robust means for the simulation of electron or hole transfer processes in organic semiconducting materials, an important capability for study and understanding of the class of organic optoelectronic and photovoltaic materials.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Fast Exciton Diffusion in Monolayer PtSe2

Recently, 2D noble metal dichalcogenides have drawn considerable attention due to their thickness-tunable electronic and optical properties. However, the dynamical properties of photocarriers in these materials are less studied. In this report photocarrier dynamics in monolayer and bilayer PtSe 2 samples prepared by chemical vapor deposition are studied by transient absorption microscopy. Spatially and temporally resolved differential reflectance measurements yield room-temperature exciton lifetimes of 25 and 50 ps for monolayer and bilayer samples, respectively. The exciton diffusion coefficient in monolayer PtSe 2 is found to be as large as 48 cm 2 s -1 . This value is higher than exciton diffusion coefficients of most known monolayer semiconductors. The deduced exciton mobility is close to the theoretical limit of charge carrier mobility of monolayer PtSe 2 . The superior exciton transport property is unique to monolayers, as the exciton diffusion coefficient drops to 6.7 cm 2 s -1 in bilayers PtSe 2 . The novel exciton transport properties, along with its high air stability, make monolayer PtSe 2 an attractive material for ultrathin excitonic devices. These results provide insights on the exciton dynamic properties of 2D PtSe 2 and help develop fundamental understanding on the performance of various optoelectronic devices based on 2D PtSe 2 . .

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗