SEARCH · Engineering Papers

Results for “Physics Division”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 235 records · Page 13

All sources NASA NTRS DOE OSTI

DOE OSTI2025

Accessing the deuteron source with pion-deuteron femtoscopy in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV

Femtoscopy of nonidentical particle pairs has been instrumental for precision measurements of both two-particle sources and the final-state interactions in high-energy elementary and heavy-ion collisions. The majority of measurements assessing the source properties are based on identical particle pairs, providing direct access to the characteristics of the single-particle source. The work in this paper demonstrates, via femtoscopy measurements of charged pion-deuteron pairs in Pb-Pb collisions at $\sqrt{s_{NN}}$ = 5.02 TeV, the feasibility of accessing the characteristics of the single-particle femtoscopic source by using particle pairs with large mass differences such as pions and deuterons. The first experimental results of the measurement of deuteron source sizes in ultrarelativistic heavy-ion collisions are presented. The results show good agreement with the trend derived from other charged hadrons such as pions, kaons, and protons as a function of transverse mass, indicating similar source properties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

NASA NTRS2015

Atmospheric Research 2014 Technical Highlights

Atmospheric research in the Earth Sciences Division (610) consists of research and technology development programs dedicated to advancing knowledge and understanding of the atmosphere and its interaction with the climate of Earth. The Division's goals are to improve understanding of the dynamics and physical properties of precipitation, clouds, and aerosols; atmospheric chemistry, including the role of natural and anthropogenic trace species on the ozone balance in the stratosphere and the troposphere; and radiative properties of Earth's atmosphere and the influence of solar variability on the Earth's climate. Major research activities are carried out in the Mesoscale Atmospheric Processes Laboratory, the Climate and Radiation Laboratory, the Atmospheric Chemistry and Dynamics Laboratory, and the Wallops Field Support Office. The overall scope of the research covers an end-to-end process, starting with the identification of scientific problems, leading to observation requirements for remote-sensing platforms, technology and retrieval algorithm development; followed by flight projects and satellite missions; and eventually, resulting in data processing, analyses of measurements, and dissemination from flight projects and missions. Instrument scientists conceive, design, develop, and implement ultraviolet, infrared, optical, radar, laser, and lidar technology to remotely sense the atmosphere. Members of the various Laboratories conduct field measurements for satellite sensor calibration and data validation, and carry out numerous modeling activities. These modeling activities include climate model simulations, modeling the chemistry and transport of trace species on regional-to-global scales, cloud resolving models, and developing the next-generation Earth system models. Satellite missions, field campaigns, peer-reviewed publications, and successful proposals are essential at every stage of the research process to meeting our goals and maintaining leadership of the Earth Sciences Division in atmospheric science research. Figure 1.1 shows the 20-year record of peer-reviewed publications and proposals among the various Laboratories. This data shows that the scientific work being conducted in the Laboratories is competitive with the work being done elsewhere in universities and other government agencies. The office of Deputy Director for Atmospheric Research will strive to maintain this record by rigorously monitoring and promoting quality while emphasizing coordination and integration among atmospheric disciplines. Also, an appropriate balance will be maintained between the scientists' responsibility for large collaborative projects and missions and their need to carry out active science research as a principal investigator. This balance allows members of the Laboratories to improve their scientific credentials, and develop leadership potentials. Interdisciplinary research is carried out in collaboration with other laboratories and research groups within the Earth Sciences Division, across the Sciences and Exploration Directorate, and with partners in universities and other government agencies. Members of the Laboratories interact with the general public to support a wide range of interests in the atmospheric sciences. Among other activities, the Laboratories raise the public's awareness of atmospheric science by presenting public lectures and demonstrations, by making scientific data available to wide audiences, by teaching, and by mentoring students and teachers. The Atmosphere Laboratories make substantial efforts to attract and recruit new scientists to the various areas of atmospheric research. We strongly encourage the establishment of partnerships with Federal and state agencies that have operational responsibilities to promote the societal application of our science products. This report describes our role in NASA's mission, provides highlights of our research scope and activities, and summarizes our scientists' major accomplishments during calendar year 2014. The composition of the organization is shown in Figure 1.2 for each code. This report is published in a printed version with an electronic version on our atmospheres Web site, http://atmospheres.gsfc.nasa.gov/.

Technical↗

NASA NTRS1994

Jim Pollack's Contributions to Planetary Science

Jim Pollack was an extraordinary scientist. Since receiving his Ph.D. from Harvard in 1965, he published hundreds of papers in scientific journals, encyclopedias, popular magazines, and books. The sheer volume of this kind of productivity is impressive enough, but when considering the diversity and detail of his work, these accomplishments seem almost superhuman. Jim studied and wrote about every planet in the solar system. For, this he was perhaps the most distinguished planetary scientist of his generation. He successfully identified the composition of Saturn's rings and Venus's clouds. With his collaborators, he created the first detailed models for the formation of the outer planets, and the general circulation of the Martian atmosphere. His interest in Mars dust storms provided a foundation for the "nuclear winter" theory that ultimately helped shape foreign policy in the cold war era. Jim's creative talents brought him many awards including the Kuiper Award of the Division of Planetary Sciences, the Leo Szilard Award of the American Physical Society, H. Julian Allen award of the Ames Research Center, and several NASA medals for exceptional scientific achievement.

Haberle, Robert M.↗

NASA NTRS2002

Laboratory for Atmospheres: Philosophy, Organization, Major Activities, and 2001 Highlights

How can we improve our ability to predict the weather? How is the Earth's climate changing? What can the atmospheres of other planets teach us about our own? The Laboratory for Atmospheres is helping to answer these and other scientific questions. The Laboratory conducts a broad theoretical and experimental research program studying all aspects of the atmospheres of the Earth and other planets, including their structural, dynamical, radiative, and chemical properties. Vigorous research is central to NASA's exploration of the frontiers of knowledge. NASA scientists play a key role in conceiving new space missions, providing mission requirements., and carrying out research to explore the behavior of planetary systems, including, notably, the Earth's. Our Laboratory's scientists also supply outside scientists with technical assistance and scientific data to further investigations not immediately addressed by NASA itself. The Laboratory for Atmospheres is a vital participant in NASA's research program. The Laboratory is part of the Earth Sciences Directorate based at NASA's Goddard Space Flight Center in Greenbelt, Maryland. The Directorate itself comprises the Global Change Data Center; the Earth and Space Data Computing Division; three laboratories: the Laboratory for Atmospheres, the Laboratory for Terrestrial Physics, and the Laboratory for Hydrospheric Processes; and the Goddard Institute for Space Studies (GISS) in New York, New York. In this report, you will find a statement of our philosophy and a description of our role in NASA's mission. You'll also find a broad description of our research and a summary of our scientists' major accomplishments in 2001. The report also presents useful information on human resources, scientific interactions, and outreach activities with the outside community. For your convenience, we have published a version of this report on the Internet. Our Web site includes links to additional information about the Laboratory's Offices and Branches. You can find us on the World Wide Web at http://atmospheres.gsfc.nasa.gov.

Hoegy, Walter R.↗

NASA NTRS2019

Atmospheric Research 2018 Technical Highlights

Highlights↗

NASA NTRSDate not supplied

Diversity and Inclusion in Spacecraft Science Teams: What Do We Know and What Can We Do About It?

Introduction: Not only does the planetary science community lack diversity [1-3], the subset of the community that participates on spacecraft science team is even less diverse than the community as a whole [1, 4]. Results of 2020 Workforce Survey: Previous studies of the diversity of members of spacecraft science teams made incorrect assumptions about the nature of the data before collecting the data. Those analyses assumed a binary gender and ignored the existence of planetary scientists who are neither men nor women [4-6]. We present here results where demographic data was collected without assumptions; each individual surveyed supplied their own answers to demographic questions. The April 2020 survey of Planetary Scientists, which was conducted by the Statistical Research Center of the American Institute of Physics (AIP) and funded by the American Astronomical Society (AAS)’s Division of Planetary Science (DPS) asked participants their gender with 4 possible responses: Woman, Man, Another identify (please specify if you wish), and Prefer not to answer. 32% of respondents chose Woman, 67% chose Man and 1% chose Another gender identity [1]. The survey also asked demographic questions on race, ethnicity, LGBTQ+ identity, and disability. For a full list of questions, see https://dps.aas.org/sites/dps.aas.org/files/reports/2020/survey2020_questionnaire.pdf. In addition to demographic questions, the 2020 Workforce survey asked how many times respondents had been involved in Mission proposals as a Principal Investigator (PI) and, separately, as a Co-Investigator (CoI) [1]. Answers to questions about mission involvement were correlated with answers to demographic questions and the results show that members of historically underrepresented groups (non-white scientists, women, members of the LGBTQ+ community, and disabled scientists) were less likely to be involved in spacecraft mission proposals than were members of historically overrepresented groups [1]. The figures below show the correlated responses for four different axes of underrepresentation [1]. Note that while the figure on gender shows only Women and Men (due to the small percentage of folks answering “Another gender”), non-binary respondents are included in the LGBTQ+ community figure. Conclusion: Being part of a spacecraft science team is a goal for many planetary scientists. With it comes brand new data, more stable funding, and a sense of awe and exploration. It can lead to a cascade of opportunities from conference and public presentations, to membership in subsequent mission teams, and prestige in the community [4]. As a result, participation in spacecraft teams can be used a measure of success within the field. From the survey results, we see that members of historically excluded groups, even after they have overcome barriers to participating in the field, are still experiencing barriers to success within the field itself. Why?: The diminishing percentage of members of underrepresented groups as a career progresses has been referred to as a “leaky pipeline”. However, this fails to adequately capture the experiences of the members of these underrepresented groups as it implies a passive process. In order to capture the active processes (bias, discrimination, harassment, and other exclusionary behaviors) that contribute to low retention in the workforce, the term “Hostile Obstacle Course” is more useful [7,8]. It is these processes that need to be addressed in order to retain valued members of our community. Moving Forward: In order to broaden participation in planetary science, particularly mission science teams, we need to address conditions that create hostile workplace climates. What can mission teams and other groups do to address these conditions? First, each group/team needs to evaluate their own members to determine what specific barriers exist in their own interactions. One tool to accomplish this would be an anonymous survey designed to understand how team members feel about working within the group. Working with professionals who know how to create and analyze such surveys (often called “climate surveys” when applied to University students, for example) would ensure that the survey meets its goals and does not make assumptions that counter the meaningfulness of the results. Such professionals in EDIA (Equity, Diversity, Inclusion, and Accessibility) and workplace culture can make suggestions for policy changes that would eliminate hostile workplace conditions. Policy changes that are often suggested include instituting professional EDIA training for the team and/or for team leadership, instituting and following a code of conduct [9], including more interactive group activities in group meetings, etc. Training and information on EDIA is available for all members of the planetary science community. The first place to look would be in your University or Institution’s EDIA or human resources offices. Bystander Intervention is often offered as part of other meetings [10]. A newer offering is a Workshop on EDIA for Leaders in Planetary Science led by Julie Rathbun (first author of this abstract) and JA Grier (https://edialps.psi.edu/). This 3-day workshop gives participants the tools they need to enact positive change in their personal and professional spheres. The first workshop was help in November 2022 and another workshop will take place in the late spring 2023 with exact dates to be announced soon.

J. A. Rathbun↗

DOE OSTI2020

Characterization of Aliased Noise in the Advanced ACTPol Receiver

Advanced ACTPol is the second-generation polarization-sensitive upgrade to the 6m aperture Atacama Cosmology Telescope (ACT), which increased detector count and frequency coverage compared to the previous ACTPol receiver. Advanced ACTPol utilizes a new two-stage time-division multiplexing readout architecture based on superconducting quantum interference devices to achieve a multiplexing factor as high as 64 (rows), fielding a 2012 detector camera at 150/220 GHz and two 90/150 GHz cameras containing 1716 detectors each. In a time-domain system, aliasing introduces noise to the readout. Here in this work we present a figure of merit to measure this noise contribution and present measurements of the aliased noise fraction of the Advanced ACTPol receiver as deployed.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Measurement of ω meson production in pp collisions at $\sqrt{s}$ = 13 TeV

The p T -differential cross section of ω meson production in pp collisions at $\sqrt{s}$ =13 TeV at midrapidity (|y| < 0.5) was measured with the ALICE detector at the LHC, covering an unprecedented transverse-momentum range of 1.6 < p T < 50 GeV/c. The meson is reconstructed via the ω → π + π − π 0 decay channel. The results are compared with various theoretical calculations: PYTHIA8.2 with the Monash 2013 tune overestimates the data by up to 50%, whereas good agreement is observed with Next-to-Leading Order (NLO) calculations incorporating ω fragmentation using a broken SU(3) model. The ω/π 0 ratio is presented and compared with theoretical calculations and the available measurements at lower collision energies. The presented data triples the p T ranges of previously available measurements. A constant ratio of C ω/π0 = 0.578 ± 0.006 (stat.) ± 0.013 (syst.) is found above a transverse momentum of 4 GeV/c, which is in agreement with previous findings at lower collision energies within the systematic and statistical uncertainties.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2025

Direct neutrino-mass measurement based on 259 days of KATRIN data

That neutrinos carry a nonvanishing rest mass is evidence of physics beyond the Standard Model of elementary particles. Their absolute mass holds relevance in fields from particle physics to cosmology. We report on the search for the effective electron antineutrino mass with the KATRIN experiment. KATRIN performs precision spectroscopy of the tritium β-decay close to the kinematic endpoint. On the basis of the first five measurement campaigns, we derived a best-fit value of $m^{2}_{v} = -0.14^{+0.13}_{-0.15}$ eV 2 , resulting in an upper limit of m ν < 0.45 eV at 90% confidence level. Stemming from 36 million electrons collected in 259 measurement days, a substantial reduction of the background level, and improved systematic uncertainties, this result tightens KATRIN’s previous bound by a factor of almost two.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Electrostatic Superlattices Beyond 1:1 Stoichiometry

ABSTRACT Exotic nanoparticle superstructures can be accessed by harnessing nanoparticle softness and charge regulation, features often viewed as obstacles to structural control. Here, we show that regulated charge mismatch in polymer‐grafted nanoparticles enables the assembly of high‐stoichiometry cubic superlattices. By co‐tuning grafting density, particle size, and bulk composition, we realize ionic‐lattice analogues, such as and , as well as single‐component and superlattices without atomic counterparts. The superlattice has recently been identified theoretically as a photonic band‐gap lattice. These phases emerge from a 1:1 “parent” lattice when local charge neutrality cannot be satisfied, driving either progressive interstitial filling or reorganization into a larger basis. For instance, the systematic occupation of ZnS tetrahedral sites yields , while ligand‐swapping symmetry breaking converts CsCl into . Upon heating, the assemblies exhibit reversible lattice contraction and pronounced negative thermal expansion. Furthermore, the energetic penalty for defects increases with nanoparticle size, facilitating the scalable production of high‐quality, open superlattices for photonic applications.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Highly Crystalline and Porous Borocarbonitrides as Metal‐Free Catalysts for Boosted N‐Heterocycle Dehydrogenation

Safe and efficient hydrogen storage is pivotal for enabling a clean hydrogen economy. Liquid organic hydrogen carriers (LOHCs) offer a practical solution, but their deployment is hindered by the lack of highly active and economical dehydrogenation catalysts. In this work, we report a metal‐free catalyst design that overcomes the long‐standing trade‐off between crystallinity and surface area in two‐dimensional frameworks for highly efficient dehydrogenation of LOHCs. A flux‐assisted reconstruction strategy transforms amorphous borocarbonitrides (AM‐BCN) into highly crystalline, defect‐rich BCN nanosheets (C‐BCN) with large surface area and accessible porosity, as confirmed by complementary spectroscopic, x‐ray, and neutron analyses. C‐BCN catalyzes the acceptor‐less dehydrogenation of aza‐fused LOHCs with quantitative hydrogen release under mild conditions, outperforming AM‐BCN and previously reported metal‐free scaffolds. Mechanistic insights from x‐ray, neutron scattering, and theoretical calculations identify open C‐B‐N and N‐B‐N defect motifs as the primary active sites. This work establishes a generalizable strategy to engineer crystalline, porous, defect‐rich two‐dimensional lattices and demonstrates a highly active metal‐free platform for LOHC dehydrogenation with high‐purity H 2 generation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Teaching Nonradiative Transitions with MATLAB and Python

Nonradiative transitions are changes in energy states of atoms, ions, or molecules that do not involve the emission or absorption of photons. Despite their importance in understanding luminescent properties and photochemical reaction mechanisms, nonradiative transitions are rarely given more than a qualitative overview in undergraduate and even graduate physical chemistry curricula. To supplement the coverage of nonradiative transition topics, we provide here a set of active learning exercises to help students develop an intuitive understanding of the factors that determine the rate of nonradiative transitions. Here, we start by outlining the theoretical background through the formulations of the Franck–Condon factor and its relation to the rate of nonradiative transition. We then introduce three teaching modules, with associated MATLAB and Python codes, to explore how (1) the excited state nuclear displacement, (2) the electronic energy gap between excited and ground state and (3) the excited/ground state vibrational mode frequencies affect the magnitude of the Franck–Condon factor and thereby the rate of nonradiative transitions. The wave function overlap plots that accompany all teaching modules provide direct visualization of the effect of input parameters on the magnitude of Franck–Condon overlap integral.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

One-Body Properties and Their Perturbative Accuracy with Aufbau Suppressed Coupled Cluster Theory

In this work we derived and implemented the calculation of the one-body reduced density matrix for Aufbau suppressed coupled cluster theory, from which excited state natural orbitals and one-body properties, like atomic populations and dipole moments, are obtained. We utilized the natural orbitals to refine the ASCC solution for simple valence and Rydberg systems, exploring the process of repeatedly solving the ASCC equations in successive natural orbital bases to achieve independence from the starting molecular orbitals. For dipole moments in small molecules where high-level comparison data is available, we find that the accuracy of ASCC essentially matches that of linear response and equation-of-motion coupled cluster as long as care is taken to preserve the response's perturbative completeness.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

Many-Body Benchmark of Electronic Charge and Spin Densities for Li 1–x NiO 2

Accurate benchmarks are particularly important for highly correlated oxides as mean-field approximations often fail to describe the subtle balance of charge transfer and magnetism in these materials with an accuracy comparable to experimental needs. Here we present accurate diffusion Monte Carlo (DMC) results of the electronic charge and spin densities for the tunable highly correlated oxide Li 1–x NiO 2 for x = 0, 1/2, and 1. To enable quantitative comparisons, we introduce a robust density-partitioning scheme, extending Voronoi analysis to assign atomic charges from spatially noisy DMC densities. We then benchmark common approximations used in density functional theory (DFT). Comparison against DMC shows that r 2 SCAN delivers the most balanced performance across charge, spin, and radial density descriptors, nearly reproducing DMC results for LiNiO 2 and apical Ni sites in Li 0.5 NiO 2 . Hybrid functionals (PBE0, SCAN0) perform unexpectedly poorly, and PBE + U + V yields inconsistent trends between charge and spin densities. Therefore, the r 2 SCAN functional minimizes errors relative to DMC while capturing the variable valence of the Ni ion and also retaining the computational efficiency of DFT for large-scale simulations of the tunable structural and electronic phases of Li1−xNiO2. Our study highlights the importance of accurate benchmarking of the fundamental quantities involved in DFT to select appropriate DFT approximations in order to advance the predictive modeling of charge-transfer-driven phenomena in correlated electron systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

The Interplay of Pauli Repulsion, Electrostatics, and Field Inhomogeneity for Blueshifting and Redshifting Vibrational Probe Molecules

Many molecules' vibrational frequencies are sensitive to intermolecular electric fields, enabling them to probe the field in complex molecular environments. However, it is often unclear whether the probe is responding to the local electric field or other types of intermolecular interactions, inhibiting interpretation of the frequency and effectiveness as probes. This is especially true for molecules whose vibrational frequencies blueshift instead of the more typical redshift in hydrogen bonding configurations. In this work, we computationally investigate the causes of redshifting versus blueshifting over a range of vibrational reporters. First, we apply adiabatic energy decomposition analysis to a paradigmatic set of probes, finding that redshifting only occurs when electrostatic interactions are strong enough to overcome the dominant and large blueshifting contribution of Pauli repulsion. Furthermore, we demonstrate that field inhomogeneity can further shift the frequency of many probes substantially to either reinforce or counteract the shift expected from a homogeneous field. We find that redshifting is reinforced by electric field inhomogeneity, otherwise field inhomogeneity further weakens the electrostatic contribution relative to Pauli repulsion, leading to blueshifting. Further calculations indicate that the probe's response to field inhomogeneity can be understood by considering the mass of the atoms involved in the stretching mode and sign of the electric field. In explaining the interplay of different intermolecular interactions and field inhomogeneity for many probes, our results should enable the use and interpretation of spectroscopic probes and their connection to electric fields in more complex systems.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2026

The Cascade Effectiveness of 3-Terminal Tandem Photocathode Architectures as Applied to CO 2 Reduction

Cascade catalysis for photoelectrochemical CO 2 reduction (CO 2 R) decouples the overall reaction into sequential steps occurring on separately optimized catalysts (for example, Ag and Cu) between which an intermediate species such as CO is transferred. A 3-terminal tandem (3TT) photovoltaic architecture advantageously holds two different catalytic regions at different potentials under a single illumination source, but its overall efficiency is low. Using a stochastic reaction-diffusion model, we have examined 3TT photocathode design principles, focusing on the coupling of surface chemistry and transport of CO both inside the boundary layer and outward, into the bulk electrolyte. We find that ensuring that the lateral diffusion distance within the boundary layer is short compared to the boundary layer thickness and controlling bulk flow are key, with interdigitated designs showing an overall conversion efficiency improvement by 2 orders of magnitude compared to the side-by-side case without flow. These findings can be adapted for other cascaded architectures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Dimensional Evolution Guides Property Control in the A n Cu 4– n TiS 4 Semiconductor Series

Through progressive reduction of the three-dimensional (3D) covalent network of Cu 4 TiS 4 , we isolate seven new members of the A n Cu 4–n TiS 4 family (A = alkali metal; n = 0–4), spanning 3D, 2D, 1D, and 0D structural fragments. The dimensional reduction is rational, as it preserves the edge-sharing connectivity between [CuS 4 ] 7– and [TiS 4 ] 4– tetrahedra across the series. This structural evolution is driven by the stepwise substitution of Cu with alkali metals, guiding the formation of fragments with reduced dimensionality. The effects of “n” and “A” on the crystal structures, stabilities, electronic structures, and optoelectronic properties are profound, demonstrating that the manipulation of alkali metal size and A n Cu 4–n TiS 4 stoichiometry enables predictable variations in structure and properties. For example, the n = 0 and n = 4 end members of the A n Cu 4–n TiS 4 family set the range of achievable band gaps with 2.00 eV for Cu 4 TiS 4 , 2.60 eV for Na 4 TiS 4 , and intermediate values for the n = 1–3 members. Notably, CsCu 3 TiS 4 exhibits exceptional air stability and congruent melting, with density functional theory (DFT) calculating moderate hole and electron effective masses in specific crystallographic directions (mh = 1.24m 0 , me = 0.87m 0 ). Additionally, A 3 CuTiS 4 (A = Na, K, Rb) displays direct band gap behavior and long photoluminescence lifetimes of 2.3–8.6 μs, and K 3 CuTiS 4 has a PLQY of 5.19%. These findings underscore the potential of the A n Cu 4–n TiS 4 family for applications in optoelectronics and demonstrate widely applicable design concepts that unveil rational stoichiometries within a given composition space to generate a series of crystal structures related through an evolving covalent dimensionality that corresponds to a predictable electronic structure and property progression.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Dimensional Reduction Guides Electronic Structure Evolution in the A n Cu 4–n SnS 4 Semiconductor Series

The search for new functional materials with tunable properties remains a central challenge in chemistry, particularly for applications in energy and electronics. In this work, we present a framework for predictive crystal design in alkali metal chalcogenides that enables controlled dimensional reduction of a parent covalent motif, yielding a broad range of electronic structures, which systematically evolve from one parent to the other. We present 11 new members of the A n Cu 4–n SnS 4 family (A = alkali metal; n = 0–4), which reduce the three-dimensional (3D) covalent network of Cu 4 SnS 4 into various 3D, 2D, 1D, and 0D [Cu 4–n SnS 4 ] n− motifs through the substitution of Cu with alkali metals of various radii. The end members of the family set the range in achievable band gaps at 0.99 eV for fully covalent Cu 4 SnS 4 (n = 0) and 3.38 eV for K 4 SnS 4 (n = 4) with 0D [SnS 4 ] n− tetrahedra. As the dimensionality of [Cu 4–n SnS 4 ] n− systematically reduces within A n Cu 4–n SnS 4 (n = 1–3), a stepwise increase in band gap energy occurs through a gradual decrease in the energy of the valence band maximum and an increase in the conduction band minimum, with an increase in the effective masses of charge carriers. Furthermore, irrespective of the alkali metal, the thermal stability decreases with decreasing [Cu 4–n SnS 4 ] n− dimensionality within the quaternary members. Most importantly, we demonstrate that predictable crystal structure and property evolution for a given composition space is possible by deriving a general formula based on substituting the covalent metals of a parent structure with alkali metals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗