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At least 199 records · Page 11

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DOE OSTI2025

A high-resolution molecular spin-photon interface at telecommunication wavelengths

Optically addressable electronic spins in polyatomic molecules are a promising platform for quantum information science, with the potential to enable scalable qubit design and integration through atomistic tunability and nanoscale localization. However, optical state- and site-selection are an open challenge. Here, in this work, we introduce an organo-erbium spin qubit in which narrow (megahertz-scale) optical and spin transitions couple to provide high-resolution access to spin degrees of freedom with telecommunication-frequency light. This spin-photon interface enables demonstration of optical spin polarization and readout that distinguishes between spin states and magnetically inequivalent sites in a molecular crystal. Operation at frequencies compatible with mature photonic and microwave devices provides an opportunity for engineering scalable, integrated molecular spin-optical quantum technologies.

Weiss, Leah R. [University of Chicago, IL (United ↗

DOE OSTI2023

Chemomechanical modification of quantum emission in monolayer WSe2

Abstract Two-dimensional (2D) materials have attracted attention for quantum information science due to their ability to host single-photon emitters (SPEs). Although the properties of atomically thin materials are highly sensitive to surface modification, chemical functionalization remains unexplored in the design and control of 2D material SPEs. Here, we report a chemomechanical approach to modify SPEs in monolayer WSe 2 through the synergistic combination of localized mechanical strain and noncovalent surface functionalization with aryl diazonium chemistry. Following the deposition of an aryl oligomer adlayer, the spectrally complex defect-related emission of strained monolayer WSe 2 is simplified into spectrally isolated SPEs with high single-photon purity. Density functional theory calculations reveal energetic alignment between WSe 2 defect states and adsorbed aryl oligomer energy levels, thus providing insight into the observed chemomechanically modified quantum emission. By revealing conditions under which chemical functionalization tunes SPEs, this work broadens the parameter space for controlling quantum emission in 2D materials.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2025

Spin Dynamics of SCRPs in ZnO Quantum Dot–Organic Molecule Conjugates Studied with Pulsed EPR

Photogenerated spin-correlated radical pairs (SCRPs) are emerging as promising new candidates for Quantum Information Science applications, where they act as electron spin qubit pairs (SQPs). Historically, these pairs have been mostly investigated in natural photosynthesis and in molecular organic donor–(linker)–acceptor systems. Recently, we have shown that these spin pairs can also be observed by time-resolved electron-paramagnetic resonance (EPR) spectroscopy in hybrid inorganic–organic conjugates. The current study builds on recent work (ACS Nano, 2025, 19, 12194–12207), in which we systematically prepared hybrid inorganic–organic molecule systems with tunable geometries that can host SCRPs/SQPs. Here, we demonstrate using pulsed EPR spectroscopy that we can generate, study, and manipulate the spins in these photogenerated SCRPs hosted on highly tailorable inorganic–organic hybrid systems. Microwave pulse-based spin manipulation is the first step toward developing quantum computing and quantum sensing applications with these promising spin-based qubit materials, which can be reversibly photogenerated in highly spin-polarized states at moderate temperatures. An attractive feature of this new class of hybrid materials is that the g-factor of the unpaired electron spin in the ZnO QD (as part of the SCRP/SQP) can be adjusted using the quantum size effect in these QDs, which allows for the selective addressability of each spin in the SCRP using microwave pulses. Additionally, we also observed a difference between the g-values of the unpaired electron in the ZnO QD in the transient SCRP state and stable photoreduced state. We hypothesize that the unpaired electron in the SCRP is delocalized as a band-like conduction electron, while in the stable photoreduced state, the electron is delocalized in a shallow electron trap state.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Single photon emitters in van der Waals solids for quantum photonics: materials, theory and molecular-scale characterization probes

Strong light–matter interactions in two-dimensional layered materials (2D materials) have attracted the interest of researchers from interdisciplinary fields for more than a decade now. A unique phenomenon in some 2D materials is their large exciton binding energies (BEs), increasing the likelihood of exciton survival at room temperature. It is this large BE that mediates the intense light–matter interactions of many of the 2D materials, particularly in their monolayer limit, where the interplay of excitonic phenomena poses a wealth of opportunities for high-performance optoelectronics and quantum photonics. Within quantum photonics, quantum information science (QIS) is growing rapidly, where photons are a promising platform for information processing due to their low-noise properties, excellent modal control, and long-distance propagation. A central element for QIS applications is a single photon emitter (SPE) source, where an ideal on-demand SPE emits exactly one photon at a time into a given spatiotemporal mode. Recently, 2D materials have shown practical appeal for QIS which is directly driven from their unique layered crystalline structure. This structural attribute of 2D materials facilitates their integration with optical elements more easily than the SPEs in conventional three-dimensional solid state materials, such as diamond and SiC. In this review article, we will discuss recent advances made with 2D materials towards their use as quantum emitters, where the SPE emission properties maybe modulated deterministically. Here, the use of unique scanning tunneling microscopy tools for the in-situ generation and characterization of defects is presented, along with theoretical first-principles frameworks and machine learning approaches to model the structure-property relationship of exciton–defect interactions within the lattice towards SPEs. Given the rapid progress made in this area, the SPEs in 2D materials are emerging as promising sources of nonclassical light emitters, well-poised to advance quantum photonics in the future.

2D layered materials↗

DOE OSTI2026

Quasiparticle spectroscopy in tantalum films with different Ta/sapphire interfaces

One of the crucial aspects of current research in quantum information science is the identification and control of loss mechanisms in superconducting (SC) circuits. Although microwave measurements directly quantify device performance, additional techniques that probe quasiparticle excitations in SC films are needed to understand the microscopic mechanisms underlying dissipation and decoherence. Here, we present results from quasiparticle spectroscopy of Ta/sapphire films by measuring the Meissner-state magnetic susceptibility using a precision frequency-domain resonator specifically designed for thin films. We find direct evidence for additional low-energy excitations in samples with lower internal quality factors. These excitations are consistent with deep subgap states due to two-level systems, Yu–Shiba–Rusinov states near the gap edge, and perhaps other pair-breaking mechanisms. The developed non-destructive frequency-domain quasiparticle spectroscopy is a valuable addition to the quantum materials toolbox.

metal/substrate interlayer↗

DOE OSTI2026

Quasiparticle spectroscopy in tantalum films with different Ta/sapphire interfaces

One of the crucial aspects of current research in quantum information science is the identification and control of loss mechanisms in superconducting circuits. Although microwave measurements directly quantify device performance, additional techniques that probe quasiparticle excitations in superconducting films are needed to understand the microscopic mechanisms underlying dissipation and decoherence. Here, we present results from quasiparticle spectroscopy of Ta/sapphire films by measuring the Meissner-state magnetic susceptibility using a precision frequency-domain resonator specifically designed for thin films. We find direct evidence for additional low-energy excitations in samples with lower internal quality factors. These excitations are consistent with deep subgap states due to two-level systems, Yu-Shiba-Rusinov states near the gap edge, and perhaps other pair-breaking mechanisms. The developed non-destructive frequency-domain quasiparticle spectroscopy is a valuable addition to the quantum materials toolbox.

Moirangthem, Bicky Singh [Ames Lab; Iowa State U.]↗

DOE OSTI2026

Quasiparticle spectroscopy in tantalum films with different Ta/sapphire interfaces

Moirangthem, Bicky Singh [Ames Lab; Iowa State U.]↗

DOE OSTI2022

Atomically precise control of rotational dynamics in charged rare-earth complexes on a metal surface

Abstract Complexes containing rare-earth ions attract great attention for their technological applications ranging from spintronic devices to quantum information science. While charged rare-earth coordination complexes are ubiquitous in solution, they are challenging to form on materials surfaces that would allow investigations for potential solid-state applications. Here we report formation and atomically precise manipulation of rare-earth complexes on a gold surface. Although they are composed of multiple units held together by electrostatic interactions, the entire complex rotates as a single unit when electrical energy is supplied from a scanning tunneling microscope tip. Despite the hexagonal symmetry of the gold surface, a counterion at the side of the complex guides precise three-fold rotations and 100% control of their rotational directions is achieved using a negative electric field from the scanning probe tip. This work demonstrates that counterions can be used to control dynamics of rare-earth complexes on materials surfaces for quantum and nanomechanical applications.

36 MATERIALS SCIENCE↗

DOE OSTI2023

The emergence of three-dimensional chiral domain walls in polar vortices

Abstract Chirality or handedness of a material can be used as an order parameter to uncover the emergent electronic properties for quantum information science. Conventionally, chirality is found in naturally occurring biomolecules and magnetic materials. Chirality can be engineered in a topological polar vortex ferroelectric/dielectric system via atomic-scale symmetry-breaking operations. We use four-dimensional scanning transmission electron microscopy (4D-STEM) to map out the topology-driven three-dimensional domain walls, where the handedness of two neighbor topological domains change or remain the same. The nature of the domain walls is governed by the interplay of the local perpendicular (lateral) and parallel (axial) polarization with respect to the tubular vortex structures. Unique symmetry-breaking operations and the finite nature of domain walls result in a triple point formation at the junction of chiral and achiral domain walls. The unconventional nature of the domain walls with triple point pairs may result in unique electrostatic and magnetic properties potentially useful for quantum sensing applications.

36 MATERIALS SCIENCE↗

DOE OSTI2025

A Conjugated Oligoelectrolyte Exhibiting Room Temperature Spin-Correlated Radical Pair Character for Biological Sensing

We report a water-soluble conjugated oligoelectrolyte (COE) composed of carbazole-benzophenone, COE-CbzBP, that exhibits photogenerated spin-correlated radical pair (SCRP) behavior sensitive to static electric fields from DNA but not from lipid bilayers. The SCRP forms from a thermally activated, spin-polarized state enabled by partial π-conjugation disruption at the donor–acceptor (carbazole-benzophenone) nitrogen–carbon (N–C) junction, which facilitates a twisted intramolecular charge-transfer (TICT) geometry. This state minimizes the singlet–triplet energy gap (ΔE ST = 0.12 eV), radical–pair exchange coupling (J RP ∼ ΔE ST /2), and charge separation free energy (ΔG CS ) in both DNA (−0.19 eV) and lipid bilayers (−0.55 eV). Room-temperature continuous-wave electron paramagnetic resonance (CW-EPR) reveals a photogenerated spin-polarized singlet for COE-CbzBP that splits upon DNA association, consistent with modulation of J RP and hyperfine coupling (A x ), presumably via electric field-spin coupling. No spin-polarized signal was observed under dark, cryogenic conditions, or in liposomes, but was quenched by the spin trap 4-POBN. Transient absorption and spectroelectrochemistry confirmed magnetic-field sensitive long-lived excited-state absorption features attributed to charge-separated states 3 [Cbz •+ -BP •– ]*, which were lengthened by DNA, and quenched in lipid bilayers and 4-POBN. Quantum chemical simulations show that planar geometries (lipid-like) increase ΔE ST by 0.31 eV compared to TICT-optimized structures. This geometry-dependent modulation explains the absence of SCRP signatures in rigid environments, underscoring the importance of TICT states, minimized ΔE ST , and favorable ΔG CS for achieving room-temperature SCRP generation. These findings establish design principles for TICT-enabled molecules exhibiting qubit-like behavior that operate under ambient and biologically relevant conditions, with direct implications for quantum information science (QIS).

Aromatic compounds↗

DOE OSTI2022

Giant spin-selective bandgap renormalization in CsPbBr 3 colloidal nanocrystals

The spin-dependence of the strongly correlated phenomena and many-body interactions play an important role in quantum information science. In particular, it is quite interesting but unclear how the spin degree of freedom ramifies the bandgap renormalization, one of the fundamental many-body phenomena. We report the first room-temperature observation of giant spin-selective bandgap renormalization (SS-BGR) in CsPbBr 3 colloidal nanocrystals using time-resolved circularly polarized femtosecond pump-probe spectroscopy. The SS-BGR results from many-body interactions among carriers with the same spin that renormalize their joint density of states by 57+/- 1 meV, visualized here as photoinduced absorption (PIA) below band-edge transition energy when the pump and probe are co-polarized. The hallmark result of spectrally resolved SS-BGR is in stark contrast to the usually submerged signal in II-VI and III-V semiconductors and is 3 orders of magnitude larger than that observed in Ge/SiGe quantum wells, highlighting the unique and beneficial band structure of the metal-halide semiconductors. We propose that the PIA, due to SS-BGR, can be used to describe the spin-polarization and spin-relaxation dynamics. The experimental and theoretical findings open up new possibilities for optical manipulation of spin degrees of freedom and their many-body interactions in metal-halide perovskite nanocrystals for potential room-temperature applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Programmable nanowrinkle-induced room-temperature exciton localization in monolayer WSe2

Abstract Localized states in two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of intense study, driven by potential applications in quantum information science. Despite the rapidly growing knowledge surrounding these emitters, their microscopic nature is still not fully understood, limiting their production and application. Motivated by this challenge, and by recent theoretical and experimental evidence showing that nanowrinkles generate strain-localized room-temperature emitters, we demonstrate a method to intentionally induce wrinkles with collections of stressors, showing that long-range wrinkle direction and position are controllable with patterned array design. Nano-photoluminescence (nano-PL) imaging combined with detailed strain modeling based on measured wrinkle topography establishes a correlation between wrinkle properties, particularly shear strain, and localized exciton emission. Beyond the array-induced wrinkles, nano-PL spatial maps further reveal that the strain environment around individual stressors is heterogeneous due to the presence of fine wrinkles that are less deterministic. At cryogenic temperatures, antibunched emission is observed, confirming that the nanocone-induced strain is sufficiently large for the formation of quantum emitters. At 300 K, detailed nanoscale hyperspectral images uncover a wide range of low-energy emission peaks originating from the fine wrinkles, and show that the states can be tightly confined to regions <10 nm, even in ambient conditions. These results establish a promising potential route towards realizing room temperature quantum emission in 2D TMDC systems.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Parallelized telecom quantum networking with an ytterbium-171 atom array

The integration of quantum computers and sensors into a quantum network enables new capabilities in quantum information science. Most networks with atom-like qubits operate at visible or near-ultraviolet wavelengths and require conversion to the telecom band for long-distance communication, which reduces efficiency and potentially introduces noise. In this article we report high-fidelity entanglement between ytterbium-171 atoms and optical photons generated directly in the telecommunication band, where fibre loss is low. The nuclear spin of the atom is entangled with a single photon in the time-bin basis, yielding a high atom-measurement-corrected atom–photon Bell state fidelity. This can be further improved by addressing photon measurement errors. By imaging the atom array onto an optical fibre array, we also implement a parallelized networking protocol that can increase the remote entanglement rate proportionately with the number of channels. We also preserve coherence on a memory qubit during operations on communication qubits. These results support the integration of atomic systems into scalable quantum networks.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Frontiers in divalent $f$-block chemistry

Divalent f-block chemistry has undergone rapid expansion in recent years, driven by advances in the stabilization of low-valent lanthanide and actinide complexes. Although f-elements were historically accessed in the +3 or higher oxidation states, the isolation of +2 species has revealed unusual spectroscopic signatures, distinct bonding motifs, and multiple accessible electronic configurations that influence their chemical and physical properties. These developments have generated opportunities in areas including quantum information science, molecular magnetism, catalysis, and luminescence. Computational chemistry has played a pivotal role in interpreting the electronic structure and reactivity of these systems. However, accurately modeling divalent f-block complexes remains challenging because of strong electronic correlation, multiconfigurational character, and the presence of close-in-energy competing electronic states. As experimental capabilities and theoretical methodologies continue to advance, a comprehensive assessment of divalent chemistry is both timely and needed. In this Review, we integrate experimental and theoretical perspectives to provide a systematic analysis of divalent lanthanide and actinide complexes across the f-block series. We critically assess the role of ligands in determining competing ground-state configurations (f n d 1 vs. f n+1 ) resulting in their distinct spectroscopic, magnetic, and bonding properties. Finally, we discuss emerging strategies for predictive modeling and rational design of low-valent f-block molecular systems, with potential applications ranging from dinitrogen reduction to quantum technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

The connected wedge theorem and its consequences

In the AdS/CFT correspondence, bulk causal structure has consequences for boundary entanglement. In quantum information science, causal structures can be replaced by distributed entanglement for the purposes of information processing. In this work, we deepen the understanding of both of these statements, and their relationship, with a number of new results. Centrally, we present and prove a new theorem, the n-to-n connected wedge theorem, which considers n input and n output locations at the boundary of an asymptotically AdS 2+1 spacetime described by AdS/CFT. When a sufficiently strong set of causal connections exists among these points in the bulk, a set of n associated regions in the boundary will have extensive-in-N mutual information across any bipartition of the regions. The proof holds in three bulk dimensions for classical spacetimes satisfying the null curvature condition and for semiclassical spacetimes satisfying standard conjectures. The n-to-n connected wedge theorem gives a precise example of how causal connections in a bulk state can emerge from large-N entanglement features of its boundary dual. It also has consequences for quantum information theory: it reveals one pattern of entanglement which is sufficient for information processing in a particular class of causal networks. We argue this pattern is also necessary, and give an AdS/CFT inspired protocol for information processing in this setting. Our theorem generalizes the 2-to-2 connected wedge theorem proven in [3]. We also correct some errors in the proof presented there, in particular a false claim that existing proof techniques work above three bulk dimensions.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2020

Conversion between triplet pair states is controlled by molecular coupling in pentadithiophene thin films

In singlet fission (SF) the initially formed correlated triplet pair state, 1 (TT), may evolve toward independent triplet excitons or higher spin states of the (TT) species. The latter result is often considered undesirable from a light harvesting perspective but may be attractive for quantum information sciences (QIS) applications, as the final exciton pair can be spin-entangled and magnetically active with relatively long room temperature decoherence times. In this study we use ultrafast transient absorption (TA) and time-resolved electron paramagnetic resonance (TR-EPR) spectroscopy to monitor SF and triplet pair evolution in a series of alkyl silyl-functionalized pentadithiophene (PDT) thin films designed with systematically varying pairwise and long-range molecular interactions between PDT chromophores. The lifetime of the (TT) species varies from 40 ns to 1.5 μs, the latter of which is associated with extremely weak intermolecular coupling, sharp optical spectroscopic features, and complex TR-EPR spectra that are composed of a mixture of triplet and quintet-like features. On the other hand, more tightly coupled films produce broader transient optical spectra but simpler TR-EPR spectra consistent with significant population in 5 (TT) 0 . These distinctions are rationalized through the role of exciton diffusion and predictions of TT state mixing with low exchange coupling J versus pure spin substate population with larger J. The connection between population evolution using electronic and spin spectroscopies enables assignments that provide a more detailed picture of triplet pair evolution than previously presented and provides critical guidance for designing molecular QIS systems based on light-induced spin coherence.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Antisite defect qubits in monolayer transition metal dichalcogenides

Abstract Being atomically thin and amenable to external controls, two-dimensional (2D) materials offer a new paradigm for the realization of patterned qubit fabrication and operation at room temperature for quantum information sciences applications. Here we show that the antisite defect in 2D transition metal dichalcogenides (TMDs) can provide a controllable solid-state spin qubit system. Using high-throughput atomistic simulations, we identify several neutral antisite defects in TMDs that lie deep in the bulk band gap and host a paramagnetic triplet ground state. Our in-depth analysis reveals the presence of optical transitions and triplet-singlet intersystem crossing processes for fingerprinting these defect qubits. As an illustrative example, we discuss the initialization and readout principles of an antisite qubit in WS 2 , which is expected to be stable against interlayer interactions in a multilayer structure for qubit isolation and protection in future qubit-based devices. Our study opens a new pathway for creating scalable, room-temperature spin qubits in 2D TMDs.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2023

Quasi-one-dimensional Pb 5 Re 3 O 15 : A 5 d realization of the Heisenberg antiferromagnetic spin-1/2 chain

Quasi-one-dimensional (1D) magnetic compounds connect the exact solutions of low-dimensional magnetic geometries, which promise quantum spin liquid behavior and exotic quasiparticles, with real-world materials, in which competing magnetic interactions affect their implementation in quantum information science. Here, the structural determination and quasi-1D magnetic behavior of a previously unreported compound, Pb 5 ⁢Re 3 ⁡O 15 , is presented. Like the anisotropic triangular A 3 ⁢ReO 5 ⁢Cl 2 (A = Ba, Sr, Ca) materials, Pb 5 ⁢Re 3 ⁡O 15 contains [ReO 5 ] square pyramids inserted into anion-centered quasi-two-dimensional layers and hosts spin-1/2 moments on the Re 6+ ions. Pb 5 ⁢Re 3 ⁡O 15 , however, has a more ideal quasi-1D geometry than the A 3 ⁢ReO 5 ⁢Cl 2 materials, with larger interchain distances and interlayer spacing. Quasi-1D magnetic behavior in Pb 5 ⁢Re 3 ⁡O 15 is confirmed by fitting the temperature-dependent magnetic susceptibility with the Bonner-Fisher model for a spin-1/2 antiferromagnetically coupled chain, yielding an intrachain coupling constant of |J|/k B =54.5K. Pb 5 ⁢Re 3 ⁡O 15 is highly insulating at room temperature, and heat capacity data below 10 K reveal a linear-T contribution that suggests the presence of low-temperature spinon excitations. Finally, with a lack of three-dimensional ordering down to at least 0.6 K, Pb 5 ⁢Re 3 ⁡O 15 is proposed as a model system for studying the quantum magnetism of quasi-1D Heisenberg chains in a real-world 5d 1 antiferromagnetic material.

36 MATERIALS SCIENCE↗