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At least 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Electronic and optical properties of transition metal impurities in GaN and AlN

The optical properties of Cr(III) impurities are well studied and exploited in 𝛼−Al 2 ⁢O 3 , which enables ruby lasers. Photoluminescence spectra resembling the famous 1.78 eV emission of Cr in 𝛼−Al 2 ⁢O 3 have been observed in other wide-band-gap host materials, in particular AlN. However, it is unclear whether Cr would produce the same emission in the nitrides as in 𝛼−Al 2 ⁢O 3 , especially given the different local environment (tetrahedral vs octahedral coordination). We investigate the electronic and optical properties of transition metal substitutional impurities (Cr, Co, Ni, and Cu) in wurtzite GaN and AlN from first principles, utilizing hybrid density functional theory. We calculate the optical transition energies using a constrained occupation approach that accounts for the multideterminant nature of the excited states. Our results indicate that substitutional Cr(III) is not responsible for the emission near 1.78 eV observed in the nitrides. Among the examined impurities, only substitutional Co(II) produces emission near 1.78 eV. Based on the favorable properties of Co(II) (low formation energy, small Huang-Rhys factor, and an 𝑆 = 3/2 ground state) we propose it as a promising single-photon emitter or spin qubit. We additionally assign the PL peak observed near 1.05 eV in GaN and AlN to the 2 𝐸→ 4 𝐴 2 transition of the Ni(III) substitution.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Single-Spin Readout and Quantum Sensing Using Optomechanically Induced Transparency

Solid-state spin defects are promising quantum sensors for a large variety of sensing targets. Some of these defects couple appreciably to strain in the host material. We propose to use this strain coupling for mechanically mediated dispersive single-shot spin readout by an optomechanically induced transparency measurement. Surprisingly, the estimated measurement times for negatively charged silicon-vacancy defects in diamond are an order of magnitude shorter than those for single-shot optical fluorescence readout. Here, our scheme can also be used for general parameter-estimation metrology and offers a higher sensitivity than conventional schemes using continuous position detection.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Theory of topological defects and textures in two-dimensional quantum orders with spontaneous symmetry breaking

In this article, we consider two-dimensional (2d) quantum many-body systems with long-range orders, where the only gapless excitations in the spectrum are Goldstone modes of spontaneously broken continuous symmetries. To understand the interplay between classical long-range order of local order parameters and quantum order of long-range entanglement in the ground states, we study the topological point defects and textures of order parameters in such systems. We show that the universal properties of point defects and textures are determined by the remnant symmetry enriched topological order in the symmetry-breaking ground states with a nonfluctuating order parameter, and provide a classification for their properties based on the inflation-restriction exact sequence. We highlight a few phenomena revealed by our theory framework. First, in the absence of intrinsic topological orders, we show a connection between the symmetry properties of point defects and textures to deconfined quantum criticality. Second, when the symmetry-breaking ground state has intrinsic topological orders, we show that the point defects can permute different anyons when braided around. They can also obey projective fusion rules in the sense that multiple vortices can fuse into an Abelian anyon, a phenomenon for which we coin “defect fractionalization.” Finally, we provide a formula to compute the fractional statistics and fractional quantum numbers carried by textures (skyrmions) in Abelian topological orders.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

High-throughput identification of spin-photon interfaces in silicon

Color centers in host semiconductors are prime candidates as spin-photon interfaces for quantum applications. Finding an optimal spin-photon interface in silicon would move quantum information technologies toward a mature semiconducting host. However, the space of possible charged defects is vast, making the identification of candidates from experiments alone extremely challenging. Here, we use high-throughput first-principles computational screening to identify spin-photon interfaces among more than 1000 charged defects in silicon. The use of a single-shot hybrid functional approach is critical in enabling the screening of many quantum defects with a reasonable accuracy. We identify three promising spin-photon interfaces as potential bright emitters in the telecom band: Ti$^+_i$, Fe$^0_i$, and Ru$^0_i$. These candidates are excited through defect-bound excitons, stressing the importance of such defects in silicon for telecom band operations. Our work paves the way to further large-scale computational screening for quantum defects in semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

First-Principles Investigation of Near-Surface Divacancies in Silicon Carbide

The realization of quantum sensors using spin defects in semiconductors requires a thorough understanding of the physical properties of the defects in the proximity of surfaces. We report a study of the divacancy (V Si V C ) in 3C-SiC, a promising material for quantum applications, as a function of surface reconstruction and termination with -H, -OH, -F and oxygen groups. Here we show that a V Si V C close to hydrogen-terminated (2 x 1) surfaces is a robust spin-defect with a triplet ground state and no surface states in the band gap and with small variations of many of its physical properties relative to the bulk, including the zero-phonon line and zero-field splitting. However, the Debye-Waller factor decreases in the vicinity of the surface and our calculations indicate it may be improved by strain-engineering. Overall our results show that the V Si V C close to SiC surfaces is a promising spin defect for quantum applications, similar to its bulk counterpart.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Efficiency and Forward Voltage of Blue and Green Lateral LEDs with V-shaped Defects and Random Alloy Fluctuation in Quantum Wells

For nitride-based blue and green light-emitting diodes (LEDs), the forward voltage V for is larger than expected, especially for green LEDs. This is mainly due to the large barriers to vertical carrier transport caused by the total polarization discontinuity at multiple quantum well and quantum barrier interfaces. The natural random alloy fluctuation in quantum wells has proven to be an important factor reducing V for . However, this does not suffice in the case of green LEDs because of their larger polarization-induced barrier. V-shaped defects (V-defects) have been proposed as another key factor in reducing V for to allow lateral injection into multiple quantum wells, thus bypassing the multiple energy barriers incurred by vertical transport. In this paper, to model carrier transport in the whole LED, we consider both random-alloy and V-defect effects. A fully two-dimensional drift-diffusion charge-control solver is used to model both effects. The results indicate that the turn-on voltages for blue and green LEDs are both affected by random alloy fluctuations and the V-defect density. For green LEDs, V for decreases more due to V-defects, where the smaller polarization barrier at the V-defect sidewall is the major path for lateral carrier injection. Then, we discuss how the V-defect density and size affects the results.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2026

Direct Observation of Ultrafast Defect-Bound and Free Exciton Dynamics in Defect-Engineered WS 2 Monolayers

Defects in two-dimensional transition metal dichalcogenides (TMDCs) broadly affect their optical and electronic properties. Directly capturing the ultrafast processes of exciton trapping and defect-bound exciton formation is crucial for understanding and advancing defect-mediated optoelectronics and quantum technologies. However, the weak transient optical absorption of defect-bound excitons has limited their experimental observation to date. Here, we report the direct observation of the ultrafast dynamics of defect-bound excitons in monolayer WS 2 crystals with a high density of monosulfur vacancies (V S ) and W-site defect complexes (S W V S ) resulting from synthesis by alkali metal halide-assisted chemical vapor deposition. The dynamics of excitons bound to these defects, along with their coherent interactions with free excitons, are elucidated using ultrafast optical spectroscopy. Using above band-edge photoexcitation, we find that both free and defect-bound excitons simultaneously form within 300 fs from hot carrier relaxation. The defect-bound excitons exhibit shorter lifetimes than free excitons, leading to a population difference of the corresponding excitonic states and free exciton trapping within a 1–100 ps window. Band-edge photoexcitation of free and defect-bound exciton states reveals ultrafast interconversion within ∼150 fs (comparable to our temporal resolution), indicating possible coherent coupling between these states. We further demonstrate efficient up-conversion of defect-bound excitons to free excitons with photon energies up to ∼300 meV below the free exciton resonance. In conclusion, these findings provide insights into the ultrafast dynamics of defect-bound excitons in TMDCs and their coupling with free excitons, which are relevant to defect-engineered optoelectronic, quantum photonic, and valleytronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The quantum $\mathrm{UV}$-$\mathrm{IR}$ map for line defects in $$ \mathfrak{gl} $$(3)-type class $\mathcal{S}$ theories

We consider the quantum UV-IR map for line defects in class S theories of $\mathfrak{gl}$(3)-type. This map computes the protected spin character which counts framed BPS states with spin for the bulk-defect system. We give a geometric method of computing this map motivated by the physics of five-dimensional $\mathcal{N}$ = 2 supersymmetric Yang-Mills theory, and compute it explicitly in various examples. As a spin-off we propose a new way of computing a certain specialization of the HOMFLY polynomial for links in $\mathbb{R}^3$, as a sum over BPS webs attached to the link.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Towards non-blinking and photostable perovskite quantum dots

Surface defect-induced photoluminescence blinking and photodarkening are ubiquitous in lead halide perovskite quantum dots. Despite efforts to stabilize the surface by chemically engineering ligand binding moieties, blinking accompanied by photodegradation still poses barriers to implementing perovskite quantum dots in quantum emitters. To date, ligand tail engineering in the solid state has rarely been explored for perovskite quantum dots. We posit that attractive intermolecular interactions between low-steric ligand tails, such as π-π stacking, can promote the formation of a nearly epitaxial ligand layer that significantly reduces the quantum dot surface energy. Here, we show that single CsPbBr 3 quantum dots covered by stacked phenethylammonium ligands exhibit nearly non-blinking single photon emission with high purity (~98%) and extraordinary photostability (12 hours continuous operation and saturated excitations), allowing the determination of size-dependent exciton radiative rates and emission line widths of CsPbBr 3 quantum dots at the single particle level.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Single nuclear spin detection and control in a van der Waals material

Optically active spin defects in solids are leading candidates for quantum sensing and quantum networking. Recently, single spin defects were discovered in hexagonal boron nitride (hBN), a layered van der Waals (vdW) material. Owing to its two-dimensional structure, hBN allows spin defects to be positioned closer to target samples than in three-dimensional crystals, making it ideal for atomic-scale quantum sensing, including nuclear magnetic resonance (NMR) of single molecules. However, the chemical structures of these defects remain unknown and detecting a single nuclear spin with a hBN spin defect has been elusive. Here we report the creation of single spin defects in hBN using 13 C ion implantation and the identification of three distinct defect types based on hyperfine interactions. We observed both S = 1/2 and S = 1 spin states within a single hBN spin defect. We demonstrated atomic-scale NMR and coherent control of individual nuclear spins in a vdW material, with a π-gate fidelity up to 99.75% at room temperature. By comparing experimental results with density functional theory (DFT) calculations, we propose chemical structures for these spin defects. Our work advances the understanding of single spin defects in hBN and provides a pathway to enhance quantum sensing using hBN spin defects with nuclear spins as quantum memories.

Quantum metrology↗
DOE OSTI2024

Extended spin relaxation times of optically addressed vanadium defects in silicon carbide at telecommunication frequencies

Optically interfaced solid-state defects are promising candidates for quantum communication technologies. The ideal defect system would feature bright telecom emission, long-lived spin states, and a scalable material platform, simultaneously. Here, in this study, we use one such system, vanadium (V 4+ ) in silicon carbide, to establish a potential telecom spin-photon interface within a mature semiconductor host. This demonstration of efficient optical spin polarization and readout facilitates all-optical measurements of temperature-dependent spin relaxation times (T 1 ). By using this technique, and lowering the temperature from approximately 2 K to approximately 100 mK, we observe a remarkable 4-orders-of-magnitude increase in spin T 1 across all measured sites, with site-specific values ranging from 57.1 ms to 27.9 s. Furthermore, we identify the underlying relaxation mechanisms, which involve a two-phonon Orbach process, indicating the opportunity for strain tuning to enable qubit operation at higher temperatures. These results position V 4+ in SiC as a prime candidate for scalable quantum nodes in future quantum networks.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Quantum Spin Probe of Single Charge Dynamics

Electronic defects in semiconductors form the basis for emerging quantum technologies, but many defect centers are difficult to access at the single-particle level. A method for probing optically inactive spin defects would reveal semiconductor physics at the atomic scale and advance the study of new quantum systems. Here, we exploit the intrinsic correlation between the charge and spin states of defect centers to measure the charge populations and dynamics of single substitutional nitrogen spin defects in diamond. By probing their steady-state spin population, read out at the single-defect level with a nearby nitrogen vacancy center, we directly measure the defect ionization-corroborated by first-principles calculations-an effect we do not have access to with traditional coherence-based quantum sensing.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Defect in diamond with millisecond-scale spin relaxation time at room temperature

Spin defects in diamond are promising platforms for quantum sensing. The longest electron spin relaxation times (T1) at room temperature for solid-state defects are observed in nitrogen vacancy centers in diamond, which can reach 6.67 ms [1], and substitutional nitrogen (“P1 centers”) in diamond, which exhibit a T1 of 2 ms [2]. No other solid-state defect has exhibited millisecond-scale spin relaxation times at room temperature thus far. Here, we characterize the spin properties of the WAR5 defect in diamond [3] with pulsed electron spin resonance. The observed T1 is one of the longest for solid-state spin defects: 0.97(27) ms at room temperature and 14.38(19) min at 4 K. The observed coherence time (T2) is 246(7) µs, which can be extended to 6.49(34) ms at 4 K with dynamical decoupling. Finally, we demonstrate optical spin polarization with a range of wavelengths from 405 nm to 500 nm and propose potential zero-phonon line candidates.

36 MATERIALS SCIENCE↗
DOE OSTI2022

First-principles study of the T center in silicon

The T center in silicon is a well-known carbon-based color center that has been recently considered for quantum technology applications. Using first-principles computations, we show that the excited state is formed by a defect-bound exciton made of a localized defect state occupied by an electron to which a hole is bound. The localized state is of strong carbon p character and reminiscent of the localization of the unpaired electron in the ethyl radical molecule. The radiative lifetime for the defect-bound exciton is calculated to be on the order of microseconds, much longer than for other quantum defects such as the nitrogen vacancy center in diamond and in agreement with experiments. The longer lifetime is associated with the small transition dipole moment as a result of the very different nature of the localized and delocalized states forming the defect-bound exciton. Finally, we use first-principles calculations to assess the stability of the T center. Here, we find the T center to be stable against decomposition into simpler defects when keeping the stoichiometry fixed. However, we identify that the T center is easily prone to (de)hydrogenation and so requires very precise annealing conditions (temperature and atmosphere) to be efficiently formed.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Characterizing Defects Inside Hexagonal Boron Nitride Using Random Telegraph Signals in van der Waals 2D Transistors

Single-crystal hexagonal boron nitride (hBN) is used extensively in many two-dimensional electronic and quantum devices, where defects significantly impact performance. Therefore, characterizing and engineering hBN defects are crucial for advancing these technologies. Here, we examine the capture and emission dynamics of defects in hBN by utilizing low-frequency noise (LFN) spectroscopy in hBN-encapsulated and graphene-contacted MoS 2 field-effect transistors (FETs). The low disorder of this heterostructure allows the detection of random telegraph signals (RTS) in large device dimensions of 100 μm 2 at cryogenic temperatures. Analysis of gate bias- and temperature-dependent LFN data indicate that RTS originates from a single trap species within hBN. By performing multi-space density functional theory (MS-DFT) calculations on a gated defective hBN/MoS 2 heterostructure model, we assign substitutional carbon atoms in boron sites as the atomistic origin of RTS. This study demonstrates the utility of LFN spectroscopy combined with MS-DFT analysis on a low-disorder all-vdW FET as a powerful means for characterizing the atomistic defects in single-crystal hBN.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Carrier diffusion in long wavelength InGaN quantum well LEDs after injection through V-defects

The efficiency of operation of GaN-based light emitting diodes (LEDs) to a large degree relies on realization of a uniform hole distribution between multiple quantum wells (QWs) of the active region. Since the direct thermionic transport between the QWs is inefficient, the hole injection through semipolar {$10\bar{1}1$} QWs that form on the facets of V-defects has been suggested as an alternative approach. However, for an efficient LED operation, the carrier distribution should be uniform not only vertically, between the QWs but also laterally, within individual QWs. In this work, the lateral carrier distribution in long wavelength InGaN/GaN QW LEDs is studied by the scanning near-field optical microscopy. The measurements have shown that emission is concentrated around the V-defect injectors. At high currents, the diffusion length of holes in polar QWs was found to be ∼0.6–1 μm and the hole diffusion coefficient ∼0.6 cm 2 /s. The obtained data should aid design of the V-defect injectors for a laterally uniform carrier distribution in the active region QWs.

Current crowding↗
DOE OSTI2025

Impact of threading dislocations on the V-defect assisted lateral carrier injection and recombination in InGaN quantum well LEDs

The nonuniform hole distribution between InGaN quantum wells (QWs) of light emitting diodes (LEDs) has a negative impact on LED efficiency. The uniformity can be increased by using lateral hole injection through sidewalls of V-defects, which form at threading dislocations. However, the inherent coupling between the V-defects and dislocations might affect efficiency of the hole injection and nonradiative recombination. In this work, we have tested the possible impact of the dislocations on the injection and recombination by means of scanning near-field electroluminescence and photoluminescence spectroscopy on single green-emitting InGaN QW LEDs containing large (∼0.5 μm) V-defects. The measurements have not provided any evidence of a lower hole injection efficiency or enhanced nonradiative recombination at the dislocations located at the V-defect facets or their apexes. This shows that large V-defects are excellent volumetric injectors for long wavelength InGaN LEDs. Furthermore, it was established that V-defects are preferential hole injectors even in single quantum well devices. Compared to vertical injection, the V-defect injection allows lowering the operating voltage, which should contribute to an enhanced wall plug efficiency.

42 ENGINEERING↗