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At least 271 records · Page 15

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DOE OSTI2020

Passivated Interfaces and Surface Recombination Velocities in Halide Perovskites

Surfaces and charge-extracting contacts remain major sources of non-radiative recombination loss; limiting the performance of perovskite PV compared to theoretical limits. We investigate mixed-cation mixed-halide perovskites and demonstrate that, with chemical surface passivation, they can achieve >4 μs minority carrier lifetimes, and >20% external PL quantum yields (PLQY), and nearly single-exponential decay kinetics. This high PLQY observed corresponds to ~97% of the Shockley-Queisser theoretical quasi-fermi level splitting, a first for MA-free mixed-cation mixed-halide compositions. The high PLQY and long PL lifetimes allow us to measure average surface recombination velocities (SRV) <10cm/s, with a champion low of ~1cm/s (a conservative estimate). We show how such improvements in SRV should lead to an absolute improvement in PCE of >4% even with the best of contact alignments. We investigate different MA-free high bandgap compositions, including bandgaps relevant for tandem applications (1.7-1.8eV), and demonstrate performance improvements across all these compositions with our surface passivation strategy. Lastly, using a combination of surface characterization techniques, we show Lewis base interactions of the passivating agent with the perovskite surfaces.

14 SOLAR ENERGY↗

DOE OSTI2020

Passivated Interfaces and Surface Recombination Velocities in Halide Perovskites

passivation↗

DOE OSTI2023

Design of CO 2 Selective Type 3 Porous Liquids Through Porous Host Morphology

Direct air capture (DAC) of CO 2 is a negative emission technology under development to limit the impacts of climate change. The dilute concentration of CO 2 in the atmosphere (~400 ppm) requires new materials for carbon capture with increased CO 2 selectivity that is not met with current carbon capture materials. Porous liquids (PLs) are an emerging candidate for carbon capture and consists of a combination of solvents and porous hosts that creates a liquid with permanent porosity. The fundamental mechanisms of carbon capture in a PL are relatively unknown. To uncover these mechanisms, PLs were synthesized consisting of three different zeolitic-imidazolate framework (ZIF-8, ZIF-67, or ZIF-69) porous host in a water/glycol/2-methylimidazole solvent. The most stable composition was based on ZIF-8 and exhibited carbon capture following exposure to CO 2 . Density functional theory identified a three-step carbon capture mechanism based on (i) reaction of OH- with ethylene glycol in the solution followed by (ii) formation of 2-hydroxyethyl carbonate, which (iii) further react with OH- to form a carbonate species. This mechanism was validated with experimental nuclear magnetic resonance spectroscopy (NMR) to identify the dissolved carbonate phases and the decrease in the pH during CO 2 exposure. Deuterated samples of the ZIF-8 PLs were synthesized and analyzed via neutron diffraction at the Spallation Neutron Sources at Oak Ridge National Laboratory. Results identified differences in diffraction for PLs pre- and post-CO 2 exposure that will be combined with ab initio molecular dynamics data of the same PL composition to identify how the presence of a solvent-porous host interfaces results in carbon capture.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Poly-Si Passivating Contacts Hydrogenation by Microwave Annealing

Hydrogenation is a crucial step in the fabrication of high-efficiency silicon solar cells. In this study, we demonstrate the for the first time effectiveness of hydrogen activation via microwave annealing of hydrogen-rich dielectrics coated on poly-Si passivating contacts. This method is compared with conventional hydrogenation techniques, such as annealing in N2 in the presence of a hydrogen-rich source (such as hydrogenated aluminum oxide (AlOx:H), hydrogenated silicon nitride (SiNy:H), or a AlOx:H/SiNy:H stack). Key improvements observed include a reduction in J0 from 30 to <5 fA/cm2, an increase in iVoc from 690 to >730 mV, and an enhancement in effective lifetime (teff) from 0.6 to ~3.5 milliseconds on phosphorus-doped poly-Si/SiO2 passivating contact samples. With a very short annealing time of ~1-2 minutes, the samples passivated by AlOx:H, SiNy:H, or the stack show similar performance to samples subjected to 30 minutes of nitrogen annealing. Photoluminescence (PL) spectra corroborate our findings regarding the hydrogenation of the poly-Si layer and the c-Si substrate, with an increase in PL intensity after microwave annealing. Ultimately, our work suggests that microwave annealing could be a promising addition, offering flexibility to traditional firing hydrogenation processes.

14 SOLAR ENERGY↗

DOE OSTI2023

Acceleration of Near-IR Emission through Efficient Surface Passivation in Cd 3 P 2 Quantum Dots

Fast near-IR (NIR) emitters are highly valuable in telecommunications and biological imaging. The most established NIR emitters are epitaxially grown In x Ga 1-x As quantum dots (QDs), but epitaxial growth has several disadvantages. Colloidal synthesis is a viable alternative that produces a few NIR-emitting materials, but they suffer from long photoluminescence (PL) times. These long PL times are intrinsic in some NIR materials (PbS, PbSe) but are attributed to emission from bright trapped carrier states in others. We show that Cd 3 P 2 QDs possess substantial trap emission with radiative times >10 1 ns. Surface passivation through shell growth or coordination of Lewis acids is shown to accelerate the NIR emission from Cd 3 P 2 QDs by decreasing the amount of trap emission. This finding brings us one step closer to the application of colloidally synthesized QDs as quantum emitters.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Deep level transient spectroscopy and photoluminescence studies of hole and electron traps in ZnSnP 2 bulk crystals

ZnSnP 2 , an emerging inorganic material for solar cells, was characterized by deep level transient spectroscopy (DLTS) and photoluminescence (PL). Acceptor- and donor-like traps with shallow energy levels were detected by DLTS analysis. The previous study based on first-principle calculation also suggested such traps were due to antisite defects of Zn and Sn. PL measurements also revealed sub-gap transitions related to these trap levels. Furthermore, DLTS found a trap with a deep level in ZnSnP 2 . A short lifetime of minority carrier in previous work might be due to such trap, coming from phosphorus vacancies and/or zinc interstitials suggested by the first-principle study.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2022

Nafion Passivation of c-Si Surface and Edge for Electron Paramagnetic Resonance

Effective surface passivation of crystalline silicon (c-Si) surface by reducing the carrier recombination rate has led to modern c-Si solar cells with efficiencies > 25% in both laboratory and industrial settings. Typical mainstream surface passivation techniques include high-temperature silicon oxide (SiOx), amorphous silicon (a-Si:H), hydrogen-rich silicon nitride (SiNx), and aluminum oxide (Al2O3) [1]. They have demonstrated excellent surface recombination velocity of < 1 cm/s owing to both chemical passivation (via the hydrogen saturation of Si dangling bonds at the c-Si surface), and field-effect passivation (via the band bending from the fixed charge of the dielectric layers). Recently, several groups have studied solution-based organic materials for c-Si passivation, including bis(trifluoromethane)sulfonimide (TFSI), polystyrenesulfonate, and Nafion [2, 3] via spin or dip coating. All films were processed at ambient room temperature, and a high lifetime of 12 ms, as well as a low saturation current density (J0) of 16 fA/cm2, have been demonstrated using Nafion passivation [2]. However, despite the air instability, Nafion has several advantages when introduced to PV applications: (a) Wafer quality can be measured at high throughput after several process stages. (b) It is compatible with PL mapping, compared to HF liquid passivation which cannot be performed in room ambient. (c) Nafion process is fast and poses fewer constraints on process complexity, and cleanness, compared to Al2O3 and a-Si:H passivation. (d) Nafion is the ideal room temperature passivation, which can be applied onto a small fragment of a degraded module to investigate microscopic mechanisms when studying degradation mechanisms. Edge passivation is needed for advanced characterization tests such as Electron Paramagnetic Resonance (EPR), Electrically Detected Magnetic Resonance (EDMR), Deep Level Transient Spectroscopy (DLTS), local cell current-voltage (J-V), and Suns-Voc. In such cases, the laser-damaged minicell edges will obscure the true degradation mechanisms, and Nafion can effectively passivate them without causing further degradation through elevated-temperature processes. In this contribution, we show the passivation results of Nafion on bare nCz and compare it with a Al2O3 witness. We highlight the importance of edge pre-treatment before Nafion to achieve good passivation. We show that Nafion can reach decent passivation without undergoing high-temperature processes. We also explore the temperature dependency of Nafion through photoluminescence (PL) study and demonstrate the application of Nafion under cryogenic temperature (~6 K) through EPR. Our results reveal that Nafion can reduce surface and edge Si dangling bonds at low temperatures. Thus, it can be used as an effective room temperature passivation technique for advanced characterization methods.

c-Si↗

DOE OSTI2024

Unraveling the Luminescence Quenching Mechanism in Strong and Weak Quantum-Confined CsPbBr 3 Triggered by Triarylamine-Based Hole Transport Layers

Luminescence quenching by hole transport layers (HTLs) is one of the major issues in developing efficient perovskite light-emitting diodes (PeLEDs), particularly prominent in blue-emitting devices. While a variety of material systems have been used as interfacial layers, the origin of such quenching and the type of interactions between perovskites and HTLs are still ambiguous. Here, we present a systematic investigation of the luminescence quenching of CsPbBr 3 by a commonly employed hole transport polymer, Poly(9,9-dioctylfluorene-alt-N-(4-sec-butylphenyl)-diphenylamine) (TFB) in LEDs. Strong and weakly quantum-confined CsPbBr 3 (nanoplatelets (NPLs)/nanocrystals (NCs)) are rationally selected to study the quenching mechanism by considering the differences in their morphology, energy level alignments, and quantum confinement. The steady-state and time-resolved Stern-Volmer plots unravel the dominance of dynamic and static quenching at lower and higher concentrations of TFB, respectively, with maximum quenching efficiency of 98%. The quenching rate in NCs is faster than in NPLs owing to their longer PL lifetimes and weak quantum confinement. The ultrafast transient absorption results support these dynamics and rule out the involvement of Forster or Dexter energy transfer. Finally, the 1D 1 H and 2D NOESY NMR study confirms the exchange of native ligands at the NCs surface with TFB, leading to dark CsPbBr 3 -TFB ensemble formation accountable for luminescence quenching. This highlights the critical role of the triarylamine functional group on TFB (also the backbone of many HTLs) in the quenching process. These results shed light on the underlying reasons for the luminescence quenching in PeLEDs and will help to choose the interfacial layers rationally for developing efficient LEDs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

BEST Field Degradation Research

Data for control and 5-year fielded bifacial modules of PERC and SHJ technologies, including IV Curves, EQE, EL and PL, for degradation and performance studies.

14 SOLAR ENERGY↗

DOE OSTI2024

Bifacial Photovoltaic Module Degradation Dynamics

In a comprehensive study conducted at NREL's 75 kW bifacial single-axis-tracked field, accelerated degradation was observed in four out of five bifacial silicon photovoltaic (PV) module technologies when compared to their monofacial counterparts. Root cause analysis of accelerated bifacial degradation involved various analytical tools and techniques. This included employing RdTools to identify rates of power loss, conducting measurements on fielded and control modules using infrared imaging, electroluminescence (EL) and photoluminescence (PL), quantum efficiency (QE) analysis, IV-curves assessment, as well as utilizing handheld Raman and reflectance measurement targeted at anti-reflective coating. Most cases pointed to carrier lifetime degradation causing Voc loss and simultaneous Isc loss. In some cases, Isc further decreases likely due to optical effects from encapsulant degradation. The outcomes and methodologies employed in this investigation are documented in this publication. This study's significance is further emphasized by placing the findings within the broader context of the performance and degradation of various bifacial systems, as identified in the PV Fleets data.

bifacial↗

DOE OSTI2024

Shaping the Infrared luminescence of Colloidal Nanocrystals Using a Dielectric Microcavity

As they have gained maturity, colloidal nanocrystals (NCs) have also expand the spectral range over of which they could be used for photonic and optoelectronic applications. In particular, the infrared use of NCs has become of utmost interest to develop cost-effective alternatives to current technologies. It is then critical not to let the material dictate the light–matter interaction, which is why the coupling of NCs to photonic cavities has been proposed. For infrared NCs, this approach has first been devoted to the control of absorption with in mind the increase of the signal magnitude for detectors. A Lot of efforts have been focused on the use of metallic metasurfaces. However, these generate significant optical losses and yield low quality factor. Here, this study rather focus on the coupling of infrared NCs to a dielectric mirror cavity. HgTe/CdS core-shell NCs are used and integrated into a cavity made of aperiodic dielectric mirrors. The effect of the substrate is systematically study on spectral linewidth, carrier dynamic, and emission directivity. The cavity is shown to narrow the PL by a factor 10, while focusing the emission over a 12° angle. Monitoring the power dependence of the emission, this study shows that the cavity leads to 250 K increase in the effective electronic temperature.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Focused Helium Ion Beam for Direct Patterning of Monolayer MoS 2 Nanoribbon Field Effect Devices

The helium ion microscope (HIM) focused ion beam (FIB) has emerged as a powerful tool to directly pattern nanostructures below 10 nm due to its high-resolution capabilities and the inert nature of the ion source. These attributes make HIM FIB particularly interesting for patterning 2D materials such as transition metal dichalcogenides (TMDs) to investigate transport phenomena at the nanoscale. Reported here is the fabrication of MoS 2 nanoribbon devices using HIM FIB-induced etching (FIBIE) with XeF 2 , allowing for reduced ion dose compared to direct sputtering. While patterning is efficacious, the devices exhibit performance degradation with decreasing nanoribbon width due to damage up to 150 nm beyond the patterned edge. Incorporating an hBN encapsulation improves device performance by one order of magnitude, although the lateral extent of damage remains unchanged. The spatial distribution of damage is shown to be determined by the forward- and backscattered ions and electrons, while the hBN encapsulation layer substantially reduces damage from XeF 2 interactions in unexposed regions. Raman and photoluminescence (PL) measurements corroborate these findings, while ion/solid interaction simulations further elucidate the resolution limits imposed by substrate interactions. In conclusion, this work provides critical insights and a practical pathway for utilizing HIM FIBIE in 2D TMD functional device patterning.

MoS 2↗

DOE OSTI2020

Synthesis of Co‐Doped MoS 2 Monolayers with Enhanced Valley Splitting

Abstract Internal magnetic moments induced by magnetic dopants in MoS 2 monolayers are shown to serve as a new means to engineer valley Zeeman splitting (VZS). Specifically, successful synthesis of monolayer MoS 2 doped with the magnetic element Co is reported, and the magnitude of the valley splitting is engineered by manipulating the dopant concentration. Valley splittings of 3.9, 5.2, and 6.15 meV at 7 T in Co‐doped MoS 2 with Co concentrations of 0.8%, 1.7%, and 2.5%, respectively, are achieved as revealed by polarization‐resolved photoluminescence (PL) spectroscopy. Atomic‐resolution electron microscopy studies clearly identify the magnetic sites of Co substitution in the MoS 2 lattice, forming two distinct types of configurations, namely isolated single dopants and tridopant clusters. Density functional theory (DFT) and model calculations reveal that the observed enhanced VZS arises from an internal magnetic field induced by the tridopant clusters, which couples to the spin, atomic orbital, and valley magnetic moment of carriers from the conduction and valence bands. The present study demonstrates a new method to control the valley pseudospin via magnetic dopants in layered semiconducting materials, paving the way toward magneto‐optical and spintronic devices.

Zhou, Jiadong↗

DOE OSTI2020

Anomalous Behavior of 2D Janus Excitonic Layers under Extreme Pressures

Newly discovered 2D Janus transition metal dichalcogenides layers have gained much attention from a theory perspective owing to their unique atomic structure and exotic materials properties, but little to no experimental data are available on these materials. Here, experimental and theoretical studies establish the vibrational and optical behavior of 2D Janus S–W–Se and S–Mo–Se monolayers under high pressures for the first time. Chemical vapor deposition (CVD)-grown classical transition metal dichalcogenides (TMD) monolayers are first transferred onto van der Waals (vdW) mica substrates and converted to 2D Janus sheets by surface plasma technique, and then integrated into a 500 µm size diamond anvil cell for high-pressure studies. Overall, the results show that 2D Janus layers do not undergo phase transition up to 15 GPa, and in this pressure regime, their vibrational modes exhibit a nonmonotonic response to the applied pressures (dω/dP). Interestingly, these 2D Janus monolayers exhibit unique blueshift in photoluminescence (PL) upon compression, which is in contrast to many other traditional semiconductor materials. Overall theoretical simulations offer in-depth insights and reveal that the overall optical response is a result of competition between the ab-plane (blueshift) and c-axis (redshift) compression. The overall findings shed the very first light on how 2D Janus monolayers respond under extreme pressures and expand the fundamental understanding of these materials.

2D Janus monolayers↗

DOE OSTI2024

Methods for Color Center Preserving Hydrogen‐Termination of Diamond

Abstract Chemical functionalization of diamond surfaces by hydrogen is an important method for controlling the charge state of near‐surface fluorescent color centers, an essential process in fabricating devices such as diamond field‐effect transistors and chemical sensors, and a required first step for realizing families of more complex terminations through subsequent chemical processing. In all these cases, termination is typically achieved using hydrogen plasma sources that can etch or damage the diamond, as well as deposited materials or embedded color centers. This work explores alternative methods for lower‐damage hydrogenation of diamond surfaces, specifically the annealing of diamond samples in high‐purity, non‐explosive mixtures of nitrogen and hydrogen gas, and the exposure of samples to microwave hydrogen plasmas in the absence of intentional stage heating. The effectiveness of these methods are characterized by x‐ray photoelectron spectroscopy (XPS), and comparison of the results to density‐functional modelling of the surface hydrogenation energetics implicates surface oxygen ligands as the primary factor limiting the termination quality of annealed samples. Finally, photoluminescence (PL) spectroscopy is used to verify that both the annealing and reduced sample temperature plasma methods are non‐destructive to near‐surface ensembles of nitrogen‐vacancy (NV) centers, in stark contrast to plasma treatments that use heated sample stages.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Impact of Halogen Groups on the Properties of PEA–Based 2D Pb–Sn Halide Perovskites

Tuning broad emission in 2D Pb–Sn halide perovskites (HPs) is essential for advancing optoelectronic applications, particularly for color-tunable and white-light-emitting devices. This broad emission is linked to structural factors, such as defects and phase segregation of the Pb component within the Pb–Sn system, which are strongly influenced by the molecular structure and chemical properties of spacer cations. Atomic tuning of the spacers via halogenation opens up a new way to fine-tune the molecular properties, enabling further augmentations of HP functionalities. Nevertheless, the distinct broad emission's sensitivity to spacer chemistry remains underexplored. Here, halogenation's influence is systematically investigated on 2D HP emission characteristics using a high-throughput workflow. These findings reveal that the F-containing phenethylammonium (4F-PEA) spacer narrows the broadband PL, whereas Cl broadens it. Through a correlative study, it is found that 4F-PEA reduces not only the local phase segregation but also the defect levels and microstrains in 2D HPs. This is likely attributed to the manifestation of less lattice distortion via stronger surface coordination of the dipole-augmented 4F-PEA. Furthermore, these results highlight halogenation as a key factor in modulating phase segregation and defect density in 2D Pb–Sn HPs, offering a promising pathway to tune the emission for enhanced optoelectronic performance.

2D Pb-Sn halide perovskites↗

DOE OSTI2021

Regulating Exciton–Phonon Coupling to Achieve a Near‐Unity Photoluminescence Quantum Yield in One‐Dimensional Hybrid Metal Halides

Abstract Low‐dimensional hybrid metal halides are emerging as a highly promising class of single‐component white‐emitting materials for their unique broadband emission from self‐trapped excitons (STEs). Despite substantial progress in the development of these metal halides, many challenges remain to be addressed to obtain a better fundamental understanding of the structure–property relationship and realize the full potentials of this class of materials. Here, via pressure regulation, a near 100% photoluminescence quantum yield (PLQY) of broadband emission is achieved in a corrugated 1D hybrid metal halide C 5 N 2 H 16 Pb 2 Br 6 , which possesses a highly distorted structure with an initial PLQY of 10%. Compression reduces the overlap between STE states and ground state, leading to a suppressed phonon‐assisted non‐radiative decay. The PL evolution is systematically demonstrated to be controlled by the pressure‐regulated exciton–phonon coupling which can be quantified using Huang–Rhys factor S . Detailed studies of the S ‐PLQY relation for a series of 1D hybrid metal halides (C 5 N 2 H 16 Pb 2 Br 6 , C 4 N 2 H 14 PbBr 4 , C 6 N 2 H 16 PbBr 4 , and (C 6 N 2 H 16 ) 3 Pb 2 Br 10 ) reveal a quantitative structure–property relationship that regulating S factor toward 28 leads to the maximum emission.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Manipulation of Emergent Collective Excitations via Composition Control in Mixed MPX 3 Correlated 2D Antiferromagnets

Transition metal (i.e., Mn, Fe, Cr) and chalcogen (Se) substituents are introduced into single-crystalline NiPS 3 , and the evolution of the two emergent quasi-particle excitations characteristic to the XXZ correlated antiferromagnetism of NiPS 3 (i.e., spin orbit entangled exciton (SOX) and two-magnon scattering (2M )) are investigated as functions of substituent concentration through comprehensive room- and low-temperature photoluminescence (PL) and Raman spectroscopy studies. These findings are further correlated with the magnetic properties of the same set of compounds reported in prior studies. The work revealed that the SOX emission intensities and linewidths are mainly controlled by the magnetic anisotropy and spin orientations, and are strongly suppressed by the introduction of substituents. The suppression depends on the type of substituent, with Fe affecting the SOX emission more than Mn and Cr. The 2 M scattering is linked to short-range correlations and exhibits greater resiliency against metal atom substitution. While the 2M peak at low temperature gets suppressed and red-shifted in frequency with increasing concentrations of all the substituents, Fe induces the weakest suppression compared to all other substituents. Altogether, these findings revealed the introduction of substituents as a powerful route to control the emergent collective excitations in NiPS 3 and mixed-MPX 3 materials.

2D magnet↗