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12 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Disorder-driven localization and electron interactions in Bi x ⁢ TeI thin films

Strong disorder has a crucial effect on the electronic structure in quantum materials by increasing localization, interactions, and modifying the density of states. Bi x TeI films grown at room temperature and 230 K exhibit dramatic magnetotransport effects due to disorder, localization, and electron correlation effects, including a metal-insulator transition at a composition that depends on growth temperature. The increased disorder caused by growth at 230 K causes the conductivity to decrease by several orders of magnitude for several compositions of Bi x TeI. The transition from metal to insulator with decreasing composition x is accompanied by a decrease in the dephasing length, which leads to the disappearance of the weak-antilocalization effect. Electron-electron interactions cause low temperature conductivity corrections on the metallic side and Efros-Shklovskii variable range hopping on the insulating side, effects which are absent in single crystalline Bi x TeI. Finally, the observation of a tunable metal-insulator transition and the associated strong localization and quantum effects in Bi x TeI shows the possibility of tuning spin transport in quantum materials via disorder.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeI by Materials Project

TeI crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two TeI ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Te sites. In the first Te site, Te is bonded in a distorted single-bond geometry to two Te and one I atom. There are one shorter (2.87 Å) and one longer (2.89 Å) Te–Te bond lengths. The Te–I bond length is 2.78 Å. In the second Te site, Te is bonded in a rectangular see-saw-like geometry to two Te and two I atoms. The Te–Te bond length is 2.87 Å. There are one shorter (3.23 Å) and one longer (3.26 Å) Te–I bond lengths. In the third Te site, Te is bonded in a distorted single-bond geometry to two Te and one I atom. The Te–Te bond length is 2.89 Å. The Te–I bond length is 2.78 Å. In the fourth Te site, Te is bonded in a rectangular see-saw-like geometry to two Te and two I atoms. There are one shorter (3.18 Å) and one longer (3.20 Å) Te–I bond lengths. There are four inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Te atom. In the second I site, I is bonded in a single-bond geometry to one Te atom. In the third I site, I is bonded in an L-shaped geometry to two Te atoms. In the fourth I site, I is bonded in an L-shaped geometry to two Te atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re3(TeI)7 by Materials Project

Re3(TeI)7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Re3(TeI)7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.73 Å. In the second Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.69–2.74 Å. In the third Re7+ site, Re7+ is bonded to five Te2- atoms to form edge-sharing ReTe5 square pyramids. There are a spread of Re–Te bond distances ranging from 2.71–2.73 Å. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.36 Å. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.85 Å. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to one Re7+ and three I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.72 Å. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Re7+ and two equivalent I1- atoms. There are one shorter (4.06 Å) and one longer (4.27 Å) Te–I bond lengths. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re7+ and one I1- atom. The Te–I bond length is 4.12 Å. In the sixth Te2- site, Te2- is bonded in a 11-coordinate geometry to three Re7+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to three Re7+ and two equivalent I1- atoms. There are one shorter (4.36 Å) and one longer (4.60 Å) Te–I bond lengths. There are seven inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te2- atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the fourth I1- site, I1- is bonded in a 1-coordinate geometry to eight Te2- atoms. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Te2- atom. In the sixth I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom. In the seventh I1- site, I1- is bonded in a distorted single-bond geometry to one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th(TeI)2 by Materials Project

Th(TeI)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Th(TeI)2 sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to four Te1- and four equivalent I1- atoms. There are two shorter (3.21 Å) and two longer (3.24 Å) Th–Te bond lengths. There are two shorter (3.19 Å) and two longer (3.23 Å) Th–I bond lengths. There are two inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Th4+ atoms. In the second Te1- site, Te1- is bonded in a 2-coordinate geometry to two equivalent Th4+ atoms. I1- is bonded in a distorted water-like geometry to two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TeI by Materials Project

TeI crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one TeI ribbon oriented in the (1, 0, 0) direction. there are two inequivalent Te sites. In the first Te site, Te is bonded in a 2-coordinate geometry to three equivalent Te and two equivalent I atoms. There are a spread of Te–Te bond distances ranging from 2.96–3.38 Å. There are one shorter (3.12 Å) and one longer (3.13 Å) Te–I bond lengths. In the second Te site, Te is bonded in a distorted single-bond geometry to three equivalent Te and one I atom. The Te–I bond length is 2.80 Å. There are two inequivalent I sites. In the first I site, I is bonded in an L-shaped geometry to two equivalent Te atoms. In the second I site, I is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Transportation Electrification Impact Study (TEIS)

Recent U.S. Environmental Protection Agency (EPA) notices of proposed rulemakings for GHG emissions standards for light-, medium-, and heavy-duty on-road vehicles would accelerate ongoing advancements already happening in the industry because of private investment, consumer demand, state-level policies, and federal incentives. As the EPA finalizes these regulations, questions persist regarding the cost of the requisite charging infrastructure and associated upgrades to the nation's electric grid. With support from the U.S. Department of Energy, U.S. Joint Office of Energy and Transportation, and the EPA, a multidisciplinary team conducted a Multi-State Transportation Electrification Impact Study that quantitatively assesses the incremental investment necessary to enable the levels of vehicle electrification expected to be induced by pending EPA regulations and to estimate the potential value of deferred investments in electric distribution infrastructure stemming from proactive vehicle-grid integration planning and deployment. This study finds the simulated incremental capital cost of charging infrastructure (including grid upgrades) to be at least 2.5 times smaller than the lifetime net benefits of vehicle electrification (including fuel savings but excluding the value of avoided emissions). Additionally, the incremental distribution grid upgrade cost of the EPA Action-Unmanaged scenario was found to be approximately 3% of existing utility distribution system investments (on an annual basis). Finally, the potential for managed charging to defer distribution grid upgrades was found to be significant with costs found to decrease from $2.3 billion to an incremental cost of $1 billion across five states in the Action-Managed scenario (relative to the No Action-Unmanaged scenario).

ADVANCED PROPULSION SYSTEMS,POWER TRANSMISSION AND↗
DOE OSTI2025

Cleaned 5-Minute Resolution Air Quality and Meteorological Data from Nine TCEQ CAMS Sites in Houston, Texas (Nov 2021 – Oct 2022)

These data encompass 5-minute air monitoring and meteorological observations collected in the greater Houston, Texas metropolitan region, at nine (9) Continuous Ambient Monitoring Stations (CAMS) operated by the Texas Commission on Environmental Quality (TCEQ) between November 1, 2021 and October 31, 2022. The CAMS sites (CAMS 1, 8, 35, 45, 148, 403, 405, 410, and 1052) were chosen because their instrumentation includes measurements of PM2.5. These sites also provide continuous multi-parameter air-quality and meteorological measurements. Particulate matter (PM2.5, PM10) was sampled along with several trace gases, including ozone (O3), nitrogen oxides (NO, NO2, NOx), sulfur dioxide (SO2), and carbon monoxide (CO). The data set also contains standard surface meteorological parameters (temperature, humidity, pressure, wind speed, and wind direction). Several sites also include AutoGC-based measurements of volatile organic compounds (VOCs). Air monitoring instruments deployed at the selected sites comprise the following systems: BAM-1020 or TEOM (PM2.5), Thermo Scientific TEI 49i (O3), TEI 42i (NOx), and AutoGCs (VOCs). This data set is similar to the data included within the houairq5mX1.00 datastream, except for a few additional quality control steps. A systematic data cleaning and verification process was performed on the data set to ensure its quality and preparation for analysis. Removal of non-numeric status flags (e.g., [LIM], [QAS], [SPZ], [CAL], [PMA], [AQI], [SPN], [MAL]) was accomplished by employing rule-based string parsing to extract valid numerical values. Missing entries were set to -9999; however, invalid or anomalous values (e.g., 99999) were retained as originally reported by the TCEQ to preserve data provenance. The time sequence was verified for completeness, removal of duplicates, and uniformity at 5-minute intervals. Column labeling was standardized, and corresponding values were assessed for physical plausibility. All timestamps in the data set were reported in Coordinated Universal Time (UTC) as provided by the TCEQ. Further, the latitude and longitude coordinates were added for each CAMS site. A subset of the data (June 1–September 30, 2022) has been used in the following publication: Subba et al. 2025. “Implications of sea breeze circulations on boundary layer aerosols in the southern coastal Texas region.” EGUsphere 2025: 1–49, https://doi.org/10.5194/egusphere-2025-2659.

latitude↗
DOE OSTI2021

Improved Localization Precision and Angular Resolution of a Cylindrical, Time-Encoded Imaging System From Adaptive Detector Movements

To the first order, the localization precision and angular resolution of a cylindrical, time-encoded imaging (c-TEI) system is governed by the geometry of the system. Improving either measure requires increasing the mask radius or decreasing the detector diameter, both of which are undesirable. Here, we propose an alternative option of repositioning the detector within the mask to increase the detector-to-mask distance in the direction of a source, thereby improving the localization precision and angular resolution in that direction. Since the detector-to-mask distance only increases for a small portion of the field of view (FOV), we propose implementing adaptive imaging where one leverages data collected during the measurement to optimize the system configuration. This article utilizes both simulations and experiments to set upper bounds on the potential gain from adaptive detector movements for one and two sources in the FOV. When only one source is present, adaptive detector movements can improve the localization precision and angular resolution by 20% for a source at 90 cm and by 32% for a far-field source. When two sources are present, adaptive detector movements can improve localization precision and angular resolution by up to 50% for sources that are ~10° apart (90 cm from the system). We experimentally verify these results through maximum likelihood estimation of the source position(s) and image reconstruction of point sources that are close together. As a demonstration of an adaptive imaging algorithm, we image a complex arrangement of special nuclear material at the Zero Power Physics Reactor facility at Idaho National Laboratory.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
DOE OSTI2021

Lattice Dynamics and Optoelectronic Properties of Vacancy-Ordered Double Perovskite Cs 2 TeX 6 (X = Cl – , Br – , I – ) Single Crystals

The soft, dynamic lattice of inorganic lead halide perovskite CsPbX 3 (X = Cl ⁻ , Br ⁻ , I ⁻ ) leads to the emergence of many interesting photophysical and optoelectronic phenomena. However, probing their lattice dynamics with vibrational spectroscopy remains challenging. The influence of the fundamental octahedral building block in the perovskite lattice can be better resolved in zero-dimensional (0D) vacancy-ordered double perovskites of form A 2 BX 6 . Here we study Cs 2 TeX 6 (X = Cl ⁻ , Br ⁻ , I ⁻ ) single crystals to yield detailed insight into the fundamental octahedral building block and to explore the effect that its isolation in the crystal structure has on structural and electronic properties. The isolated [TeX 6 ] 2- octahedral units serve as the vibrational, absorbing, and emitting centers within the crystal. Serving as the vibrational centers, the isolated octahedra inform the likelihood of a random distribution of 10 octahedral symmetries within the mixed-halide spaces, as well as the presence of strong exciton-phonon coupling and anharmonic lattice dynamics. Serving as the absorbing and emitting centers, the isolated octahedra exhibit compositionally tunable absorption (1.50-3.15 eV) and emission (1.31-2.11 eV) energies. Due to greater molecular orbital overlap between neighboring octahedra with increasing halide anion size, there is a transition from a more molecule-like electronic structure in Cs 2 TeCl 6 and Cs 2 TeBr 6 -as expected from the effective 0D nature of these single crystals-to a dispersive electronic structure in Cs 2 TeI 6 , typical of three-dimensional (3D) bulk single crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

An industrial policy framework for transforming energy and emissions intensive industries towards zero emissions

The target of zero emissions sets a new standard for industry and industrial policy. Industrial policy in the twenty-first century must aim to achieve zero emissions in the energy and emissions intensive industries. Sectors such as steel, cement, and chemicals have so far largely been sheltered from the effects of climate policy. A major shift is needed, from contemporary industrial policy that mainly protects industry to policy strategies that transform the industry. For this purpose, we draw on a wide range of literatures including engineering, economics, policy, governance, and innovation studies to propose a comprehensive industrial policy framework. The policy framework relies on six pillars: directionality, knowledge creation and innovation, creating and reshaping markets, building capacity for governance and change, international coherence, and sensitivity to socio-economic implications of phase-outs. Complementary solutions relying on technological, organizational, and behavioural change must be pursued in parallel and throughout whole value chains. Current policy is limited to supporting mainly some options, e.g. energy efficiency and recycling, with some regions also adopting carbon pricing, although most often exempting the energy and emissions intensive industries. An extended range of options, such as demand management, materials efficiency, and electrification, must also be pursued to reach zero emissions. New policy research and evaluation approaches are needed to support and assess progress as these industries have hitherto largely been overlooked in domestic climate policy as well as international negotiations.

54 ENVIRONMENTAL SCIENCES↗