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DOE OSTI2023

The Tiny Triplet Finder as a Versatile Track Segment Seeding Engine for Trigger Systems

In high energy physics experiment trigger systems, track segment seeding is a resource consuming function and the primary reason is the computing complexity of the segment finding process. As the Moore's Law is reaching its physical limit, reducing computing complexity should be carefully considered, rather than keep piling up silicon resources. The Tiny Triplet Finder is a scheme that reduces the computing complexity of the segment seeding. As a proof of concept, a 3D track segment seeding engine core based on the Tiny Triplet Finder has been implemented and tested in a low-cost FPGA device. The seeding engine is designed to preselect and group hits (stubs) from detector layers to feed subsequent track fitting stage. The seeding engine consists of a Hough transform space for r-z view and a Tiny Triplet Finder for r-phi view to implement 3D constraints. The seeding engine is organized as a pipeline so that each hit is processed in a single clock cycle. Taking advantage of the register-like storage block scheme which enables effectively resetting of a block RAM within a single clock cycle, clearing or refreshing the seeding engine takes only one clock cycles between two events. The Tiny Triplet Finder is also a generic coincidence finding scheme that can be used for many tasks. As a versatility demonstration, track segment finding performances for two distinctive detector geometries are tested in our seeding engine. In a collider barrel-layer geometry, the fake segment rates are studied for 3D (i.e., both r-phi and r-z views) and 2D (i.e., r-phi or r-z view only) configurations for high hit multiplicity events (>4000 hits/layer in the barrel region). Another detector geometry contains strip plane layers with timing information. The numbers of coincidences, both real or fake, with or without timing ("3D" or "2D") information at various hit multiplicities are studied.

43 PARTICLE ACCELERATORS↗

DOE OSTI2019

High-Voltage Photogeneration Exclusively via Aggregation-Induced Triplet States in a Heavy-Atom-Free Nonplanar Organic Semiconductor

The electron–hole recombination kinetics of organic photovoltaics (OPVs) are known to be sensitive to the relative energies of triplet and charge-transfer (CT) states. Yet, the role of exciton spin in systems having CT states above 1.7 eV—like those in near-ultraviolet-harvesting OPVs—has largely not been investigated. Here, aggregation-induced room-temperature intersystem crossing (ISC) to facilitate exciton harvesting in OPVs having CT states as high as 2.3 eV and open-circuit voltages exceeding 1.6 V is reported. Triplet excimers from energy-band splitting result in ultrafast CT and charge separation with nonradiative energy losses of <250 meV, suggesting that a 0.1 eV driving force is sufficient for charge separation, with entropic gain via CT state delocalization being the main driver for exciton dissociation and generation of free charges. This finding can inform engineering of next-generation active materials and films for near-ultraviolet OPVs with open-circuit voltages exceeding 2 V. Contrary to general belief, this work reveals that exclusive and efficient ISC need not require heavy-atom-containing active materials. Molecular aggregation through thin-film processing provides an alternative route to accessing 100% triplet states on photoexcitation.

25 ENERGY STORAGE↗

DOE OSTI2023

Triplet-Induced Singlet Oxygen Photobleaches Near-Infrared Dye-Sensitized Upconversion Nanosystems

The rapid photobleaching of near-infrared (NIR) dye-sensitized upconversion nanosystems is one of the crucial problems that has blocked their technological applications. Uncovering the photophysical and photochemical pathways of NIR dyes would help to elucidate the photobleaching mechanism and thereby improve the photostability of the system. Here we investigate the triplet dynamics of NIR dyes and their interaction with triplet oxygen in the typically investigated IR806-sensitized upconversion nanoparticle (UCNP) nanosystem. Low-temperature fluorescence at 77 K provides direct proof of the generation of singlet oxygen ( 1 O 2 ) under 808 nm laser irradiation. Further, mass spectrometry indicates that all three double bonds in the structure of IR806 can be broken in the photochemical process. Coupling IR806 to the surface of UCNPs can accelerate its triplet dynamics, thus producing more 1 O 2 to photocleave IR806. Importantly, we find that the addition of β-carotene can scavenge the generated 1 O 2 , thereby providing a simple method to effectively inhibit photobleaching.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2022

Triplet Energy Transfer from Lead Halide Perovskite for Highly Selective Photocatalytic 2 + 2 Cycloaddition

Triplet excitons are generally confined within a semiconductor. Hence, solar energy utilization via direct triplet energy transfer (TET) from semiconductors is challenging. TET from lead halide perovskite semiconductors to nearby organic molecules has been illustrated with ultrafast spectroscopy. Direct utilization of solar energy, i.e., visible light, via TET for photocatalysis is an important route but has not yet been demonstrated with lead halide perovskite semiconductors. Here, we show that a photocatalytic reaction, focusing on a 2 + 2 cycloaddition reaction, can been successfully demonstrated via TET from lead halide perovskite nanocrystals (PNCs). In this work, the triplet excitons are shown to induce a highly diastereomeric syn-selective 2 + 2 cycloaddition starting from olefins. Such photocatalytic reactions probe the TET process previously only observed spectroscopically. Moreover, our observation demonstrates that bulk-like PNCs (size, >10 nm; PL = 530 nm), in addition to quantum-confined smaller PNCs, are also effective for TET. Our findings may render a new energy conversion pathway to employ PNCs via direct TET for photocatalytic organic synthesis.

14 SOLAR ENERGY↗

DOE OSTI2013

Valley spin-orbit interaction for the triplet and doublet 1sground states of lithium donor center in monoisotopic {sup 28}Si

Valley spin-orbit interaction for the triplet and doublet 1s-ground states of lithium donor center in monoisotopic {sup 28}Si was studied in order to determine its contribution to the electron spin relaxation rate. We observed new electron paramagnetic resonance spectra of lithium in monoisotopic silicon with g<2.000 and found the spin Hamiltonian parameters for it. Using our experimental results and taking into account spin-orbit coupling between the triplet states and the triplet and doublet states we found that the lithium donor electron spectrum and g-factors for its states strongly depend on both the internal strains in the crystal and the intervalley spin-orbit interactions.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Using interlayer step-wise triplet transfer to achieve an efficient white organic light-emitting diode with high color-stability

An efficient phosphorescent white organic light emitting-diode with a red-green-blue tri-emitting-layer structure is reported. The host of the red dopant possesses a lower triplet-energy than the green dye. An interlayer step-wise triplet transfer via blue dye → green dye → red host → red dye is achieved. This mechanism allows an efficient triplet harvesting by the three dopants, thus maintaining a balanced white light and reducing energy loss. Moreover, the color stability of the device is improved significantly. The white device not only achieves a peak external quantum efficiency of 21.1 ± 0.8% and power efficiency of 37.5 ± 1.4 lm/W but shows no color shift over a wide range of voltages.

36 MATERIALS SCIENCE↗

DOE OSTI2014

Monte Carlo study of efficiency roll-off of phosphorescent organic light-emitting diodes: Evidence for dominant role of triplet-polaron quenching

We present an advanced molecular-scale organic light-emitting diode (OLED) model, integrating both electronic and excitonic processes. Using this model, we can reproduce the measured efficiency roll-off for prototypical phosphorescent OLED stacks based on the green dye tris[2-phenylpyridine]iridium (Ir(ppy){sub 3}) and the red dye octaethylporphine platinum (PtOEP) and study the cause of the roll-off as function of the current density. Both the voltage versus current density characteristics and roll-off agree well with experimental data. Surprisingly, the results of the simulations lead us to conclude that, contrary to what is often assumed, not triplet-triplet annihilation but triplet-polaron quenching is the dominant mechanism causing the roll-off under realistic operating conditions. Simulations for devices with an optimized recombination profile, achieved by carefully tuning the dye trap depth, show that it will be possible to fabricate OLEDs with a drastically reduced roll-off. It is envisaged that J{sub 90}, the current density at which the efficiency is reduced to 90%, can be increased by almost one order of magnitude as compared to the experimental state-of-the-art.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

Long-range triplet supercurrents induced by singlet supercurrents parallel to magnetic interfaces

Employing a spin-parameterized Keldysh-Usadel technique for the diffusive regime, we demonstrate that even in the low proximity limit, considerable long-ranged triplet supercurrents can be effectively generated by spin-singlet supercurrents flowing parallel to the interfaces of uniform double ferromagnet interlayers with noncollinear exchange fields independent of actual junction geometry. The triplet supercurrents are found to be most pronounced when the thicknesses of the ferromagnet strips are unequal. To experimentally verify this generic phenomenon, we propose an accessible and controllable structure that can fully isolate the long-range triplet effects.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Mixed halide bulk perovskite triplet sensitizers: Interplay between band alignment, mid-gap traps, and phonons

Photon upconversion, particularly via triplet-triplet annihilation (TTA), could prove beneficial in expanding the efficiencies and overall impacts of optoelectronic devices across a multitude of technologies. The recent development of bulk metal halide perovskites as triplet sensitizers is one potential step toward the industrialization of upconversion-enabled devices. In this work, we investigate the impact of varying additions of bromide into a lead iodide perovskite thin film on the TTA upconversion process in the annihilator molecule rubrene. We find an interplay between the bromide content and the overall device efficiency. In particular, a higher bromide content results in higher internal upconversion efficiencies, enabled by more efficient charge extraction at the interface, likely due to a more favorable band alignment. However, the external upconversion efficiency decreases, as the absorption cross section in the near infrared is reduced. The highest upconversion performance is found in our study for a bromide content of 5%. This result can be traced back to a high absorption cross section in the near infrared and higher photoluminescence quantum yield in comparison to the iodide-only perovskite, as well as an increased driving force for charge transfer.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Incommensurate Spin Fluctuations in the Spin-Triplet Superconductor Candidate UTe 2

Spin-triplet superconductors are of extensive current interest because they can host topological state and Majorana fermions important for quantum computation. The uranium-based heavy-fermion superconductor UTe 2 has been argued as a spin-triplet superconductor similar to UGe2, URhGe, and UCoGe, where the superconducting phase is near (or coexists with) a ferromagnetic (FM) instability and spin-triplet electron pairing is driven by FM spin fluctuations. Here we use neutron scattering to show that, although UTe 2 exhibits no static magnetic order down to 0.3 K, its magnetism in the [0,K,L] plane is dominated by incommensurate spin fluctuations near an antiferromagnetic ordering wave vector and extends to at least 2.6 meV. We are able to understand the dominant incommensurate spin fluctuations of UTe 2 in terms of its electronic structure calculated using a combined density-functional and dynamic mean-field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Surface Cooper-Pair Spin Waves in Triplet Superconductors

Here, we study the electrodynamics of spin triplet superconductors including dipolar interactions, which give rise to an interplay between the collective spin dynamics of the condensate and orbital Meissner screening currents. Within this theory, we identify a class of spin waves that originate from the coupled dynamics of the spin-symmetry breaking triplet order parameter and the electromagnetic field. In particular, we study magnetostatic spin wave modes that are localized to the sample surface. We show that these surface modes can be excited and detected using experimental techniques such as microwave spin wave resonance spectroscopy or nitrogen-vacancy magnetometry, and propose that the detection of these modes offers a means for the identification of spin triplet superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Stabilizing Fluctuating Spin-Triplet Superconductivity in Graphene via Induced Spin-Orbit Coupling

A recent experiment showed that a proximity-induced Ising spin-orbit coupling enhances the spin-triplet superconductivity in Bernal bilayer graphene. Here, in this work, we show that, due to the nearly perfect spin rotation symmetry of graphene, the fluctuations of the spin orientation of the triplet order parameter suppress the superconducting transition to nearly zero temperature. Our analysis shows that both an Ising spin-orbit coupling and an in-plane magnetic field can eliminate these low-lying fluctuations and can greatly enhance the transition temperature, consistent with the recent experiment. Our model also suggests the possible existence of a phase at small anisotropy and magnetic field which exhibits quasilong-range ordered spin-singlet charge 4⁢e superconductivity, even while the triplet 2⁢e superconducting order only exhibits short-ranged correlations. Finally, we discuss relevant experimental signatures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Electronic Structure Correspondence of Singlet-Triplet Scale Separation in Strained Sr2RuO4

At a temperature of roughly 1 K, Sr 2 RuO 4 undergoes a transition from a normal Fermi liquid to a superconducting phase. Even while the former is relatively simple and well understood, the superconducting state has not even been understood after 25 years of study. More recently, it has been found that critical temperatures can be enhanced by the application of uniaxial strain, up to a critical strain, after which it falls off. In this work, we take an “instability” approach and seek divergences in susceptibilities. This provides an unbiased way to distinguish tendencies to competing ground states. We show that in the unstrained compound, the singlet and triplet instabilities of the normal Fermi liquid phase are closely spaced. Under uniaxial strain, electrons residing on all orbitals contributing to the Fermiology become more coherent, while the electrons of the Ru-dxy character become heavier, and the electrons of the Ru d x z , y z characters become lighter. In the process, Im χ(q,ω) increases rapidly around q = ( 0.3 , 0.3 , 0 ) 2 π / a and q = ( 0.5 , 0.25 , 0 ) 2 π / a , while it gets suppressed at all other commensurate vectors, in particular at q = 0, which is essential for spin-triplet superconductivity. We observe that the magnetic anisotropy under strain drops smoothly, which is concomitant with the increment in singlet instability. Thus, the triplet superconducting instability remains the lagging instability of the system, and the singlet instability enhances under strain, leading to a large energy-scale separation between these competing instabilities. However, since this happens even without spin-orbit coupling, we believe it is primarily the enhancement in the spin fluctuation glue around quasi-anti-ferromagnetic vectors that drives the Cooper pairing instead of the magnetic anisotropy. At large strain, an instability to a spin density wave overtakes the superconducting one. The analysis relies on a high-fidelity, ab initio description of the one-particle properties and two-particle susceptibilities, based on the quasiparticle self-consistent GW approximation augmented by dynamical mean field theory. This approach is described and its high fidelity confirmed by comparing to observed one- and two-particle properties.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2017

PbS/CdS Core–Shell Quantum Dots Suppress Charge Transfer and Enhance Triplet Transfer

Abstract A sub‐monolayer CdS shell on PbS quantum dots (QDs) enhances triplet energy transfer (TET) by suppressing competitive charge transfer from QDs to molecules. The CdS shell increases the linear photon upconversion quantum yield (QY) from 3.5 % for PbS QDs to 5.0 % for PbS/CdS QDs when functionalized with a tetracene acceptor, 5‐CT . While transient absorption spectroscopy reveals that both PbS and PbS/CdS QDs show the formation of the 5‐CT triplet (with rates of 5.91±0.60 ns −1 and 1.03±0.09 ns −1 respectively), ultrafast hole transfer occurs only from PbS QDs to 5‐CT . Although the CdS shell decreases the TET rate, it enhances TET efficiency from 60.3±6.1 % to 71.8±6.2 % by suppressing hole transfer. Furthermore, the CdS shell prolongs the lifetime of the 5‐CT triplet and thus enhances TET from 5‐CT to the rubrene emitter, further bolstering the upconverison QY.

Huang, Zhiyuan↗

DOE OSTI2018

Calculations of the relative energies of the low-lying electronic states of 2,7-naphthoquinodimethane and 2,7-naphthoquinone. Substitution of oxygen for CH 2 is predicted to increase the singlet-triplet energy difference ( ΔE ST )

CASSCF and CASPT2 calculations have been performed on the triplet and two lowest-lying singlet states of the 2,7-naphthoquinodimethane (NQDM) and 2,7-naphthoquinone (NQ) diradicals. Both diradicals are predicted to have triplet ground states but to differ in the ordering of the two lowest singlet states, with E(1A1) < E(1B2) in NQDM, but E(1A1) > E(1B2) in NQ. The reason for the difference in ordering of the singlet states in these two diradicals is discussed. The state reordering is shown to be responsible for the prediction that the substitution of the oxygens in NQ for the CH2 groups in NQDM increases, rather than decreases, the singlet-triplet energy separation (EST).

Hrovat, David A.↗

DOE OSTI2019

Type-II seesaw scalar triplet model at a 100 TeV pp collider: discovery and higgs portal coupling determination

We investigate the collider phenomenology of the scalar triplet particles in the Type-II seesaw model at a 100 TeV pp collider. Depending on triplet vacuum expectation value v Δ , the dominant discovery channels could be H ++ H -- and H ±± H ∓ . We find the H ±± H ∓ → W ± W ± hW ∓ /ℓ ± ℓ ± hW ∓ channels are promising for both model discovery at relatively large v Δ and determination of the Higgs portal couplings λ 4 and λ 5 . We also find that these two channels are complementary to indirect determination of λ 4 from future precise measurements on h → γγ decay rate. Together with pair production of the doubly-charged Higgs subsequently decaying into same-sign di-leptons, the H ±± H ∓ channels have the potential to cover a significant portion of the parameter space of the Type-II seesaw complex scalar triplet model.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2015

Search for neutral color-octet weak-triplet scalar particles in proton-proton collisions at $ \sqrt{s}=8 $ TeV

A search for pair production of neutral color-octet weak-triplet scalar particles (Θ$^{0}$) is performed in processes where one Θ$^{0}$ decays to a pair of b quark jets and the other to a Z boson plus a jet, with the Z boson decaying to a pair of electrons or muons. The search is performed with data collected by the CMS experiment at the CERN LHC corresponding to an integrated luminosity of 19.7 fb$^{−1}$ of proton-proton collisions at $ \sqrt{s}=8 $ TeV. The number of observed events is found to be in agreement with the standard model predictions. The 95% confidence level upper limit on the product of the cross section and branching fraction is obtained as a function of the Θ$^{0}$ mass. The 95% confidence level lower bounds on the Θ$^{0}$ mass are found to be 623 and 426 GeV, for two different octo-triplet theoretical scenarios. These are the first direct experimental bounds on particles predicted by the octo-triplet model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2019

Photophysical Processes in Rhenium(I) Diiminetricarbonyl Arylisocyanides Featuring Three Interacting Triplet Excited States

We present here a series of four transition-metal complexes based on the rhenium(I) tricarbonyl 1,10-phenanthroline (phen) template, with a lone ancillary arylisocyanide (CNAr) ligand to yield metal–organic chromophores of the generic molecular formula [Re(phen)(CO) 3 (CNAr)] + [CNAr = 2,6-diisopropylphenyl isocyanide ( 1 ), 4-phenyl-2,6-diisopropylphenyl isocyanide ( 2 ), 4-phenylethynyl-2,6-diisopropylphenyl isocyanide ( 3 ), and 4-biphenyl-2,6-diisopropylphenyl isocyanide ( 4 )]. This particular series features varied degrees of π-conjugation length in the CNAr moiety, resulting in significant modulation in the resultant photophysical properties. All molecules possess long-lived [8–700 μs at room temperature (RT)], strongly blue-green photoluminescent and highly energetic excited states (λ max,em = 500–518 nm; Φ = 14–64%). Each of these chromophores has been photophysically investigated using static and dynamic spectroscopic techniques, the latter probed from ultrafast to supra-nanosecond time scales using transient absorption and photoluminescence (PL). Time-resolved PL intensity decays recorded as a function of the temperature were consistent with the presence of at least two emissive states lying closely spaced in energy with a third nonemissive state lying much higher in energy and likely ligand-field in character. The combined experimental evidence, along with the aid of electronic structure calculations (density functional theory and time-dependent density functional theory performed at the M06/Def2-SVP/SDD level), illustrates that the CNAr ligand is actively engaged in manipulating the excited-state decay in three of these molecules ( 2 – 4 ), wherein the triplet metal-to-ligand charge-transfer ( 3 MLCT) state along with two distinct triplet ligand-centered ( 3 LC) excited-state configurations (phen and CNAr) conspire to produce the resultant photophysical properties. Because the π conjugation within the CNAr ligand was extended, an interesting shift in the dominant photophysical processes was observed. When the CNAr conjugation length is short, as in 1 , the phenanthroline 3 LC state dominates, resulting in a configurationally mixed triplet excited state of both LC and MLCT character. With more extended π conjugation in the CNAr subunit ( 2 – 4 ), the initially generated 3 LC(phen)/ 3 MLCT excited state ultimately migrates to the CNAr 3 LC state on the order of tens of picoseconds. Molecules 3 and 4 in this series also feature unique examples of inorganic excimer formation, as demonstrated by dynamic self-quenching in the corresponding PL intensity decays accompanied by the observation of a short-lived low-energy emission feature.

14 SOLAR ENERGY↗