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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

EBSD of Rough Native CuInGaSe2 Thin-Films

The polycrystalline Cu (In, Ga) Se2, or CIGS, based thin-film materials system has long been studied for use in photovoltaic technologies, where its bandgap tunability, mechanical flexibility, and relatively low production costs are all appealing. Nonetheless, significant defect populations, which serve to reduce efficiency, create performance instabilities, and increase concerns about long-term reliability, have hindered wide-scale adoption. Prior work, including application of a scanning probe based deep level trap spectroscopy (SP-DLTS) defect mapping technique and scanning transmission electron microscope (STEM) based electron energy loss spectroscopy (EELS), has shown that the most detrimental defects, with energy level near mid-gap (thus serving as a carrier recombination center), are most likely caused by CuIn/Ga antisites and tend to cluster at or around certain grain boundaries [1,2]. However, the exact nature of these particular boundaries — their structures, chemistries, or even the relative misorientation of their associated grains — and their relation to this defect clustering and/or its formation is yet unknown. As such, electron backscatter diffraction (EBSD) orientation mapping, directly correlated with defect-sensitive techniques like SP-DLTS and/or STEM-EELS, could prove critical for providing the final missing links toward understanding the mechanisms behind these defects. Indeed, recent studies using correlative electron beam induced current (EBIC) with EBSD have been able to identify boundaries, and their relative misorientations, that possess detrimental electronic properties [3]. However, because EBIC is unable to resolve the defect energy levels, many questions are left unanswered. Furthermore, this study, and others like it, employed focused ion beam (FIB) milling to flatten the natively-rough CIGS [3-5], which may run the risk of changing the nature of any near-surface defect structures.

14 SOLAR ENERGY↗
DOE OSTI2020

Effects of X-rays on Perovskite Solar Cells

Synchrotron micro- and nanoprobe beamlines have demonstrated great potential to advance photovoltaic devices. Most importantly, their small X-ray spot size has enabled the direct correlation of electrical performance with elemental composition at subgrain resolution for a variety of polycrystalline solar cells. Whereas the bulk of most inorganic semiconductors is stable under the high X-ray flux of focused X-ray beams, semiconductors with organic components are prone to a variety of degradation mechanisms. This is particularly critical to evaluate for the emerging organometal halide perovskite solar cells. In this study, we investigate the effects of hard X-rays on the nanoscale performance and elemental distribution of these solar cells. We show that their composition does not change during common operando and in situ measurements at synchrotron nanoprobes. However, we found a significant X-ray-induced electronic degradation of solar cells with methylammonium lead iodide absorbers. Time- and dose-dependent measurements unveiled two characteristic degradation time constants on the order of 12 and 200 s that are independent of the X-ray flux. On the basis of heat and dose simulations, we attribute the fast decay to the dose-driven creation of recombination centers, while the slow decay is compatible with the observation of compositional changes. Finally, we detail how degradation-induced measurement artifacts can be outrun and showcase the high correlation of the X-ray-beam-induced current with the iodine and lead distribution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Flash Formation of I-Rich Clusters during Multistage Halide Segregation Studied in MAPbI 1.5 Br 1.5

Wide band gap mixed halide perovskites such as MAPb(I 1–x Br x ) 3 sparked great research interest because of their outstanding optoelectronic properties, ease of fabrication, and band gap tunability. Their application thus far is however limited by light-induced halide segregation in which microscopic clusters with a high iodide content are formed and act as recombination centers. The key mechanism(s) underlying this halide segregation process are still debated. Here, we present a study on the photoluminescence evolution in MAPb(I 1.5 Br 1.5 ) perovskites with varying microstructures under constant illumination at room temperature and at elevated temperature. Our findings reveal a more complicated picture of the segregation mechanism occurring in three stages instead of two as commonly reported. The process starts with a flash formation of I-rich domains. Following is a rapid blue shift before the gradual and typically observed red shift occurs. The evolution of the three stages is fully reversible in the dark and is also present at elevated temperatures (50 °C). We explain the existence of multiple stages during light-induced halide segregation by natural compositional fluctuations of the halides and the formation of halide clusters with a dynamically changing distribution in I–Br content. The variation in the I–Br ratio depends on the grain size and film heterogeneity. Overall, these findings add further details in the quest of unraveling the underlying segregation mechanism(s), which need to be identified to stabilize halides in wide band gap perovskites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Unraveling the Origin of Photocatalytic Deactivation in CeO 2 /Nb 2 O 5 Heterostructure Systems during Methanol Oxidation: Insight into the Role of Cerium Species

The study provides deep insight into the origin of photocatalytic deactivation of Nb 2 O 5 after modification with ceria. Of particular interest was to fully understand the role of ceria species in diminishing the photocatalytic performance of CeO 2 /Nb 2 O 5 heterostructures. For this purpose, ceria was loaded on niobia surfaces by wet impregnation. The as-prepared materials were characterized by powder X-ray diffraction, nitrogen physisorption, UV-visible spectroscopy, X-ray photoelectron spectroscopy, high-resolution transmission electron microscopy, and photoluminescence measurements. Photocatalytic activity of parent metal oxides (i.e., Nb 2 O 5 and CeO 2 ) and as-prepared CeO 2 / Nb 2 O 5 heterostructures with different ceria loadings were tested in methanol photooxidation, a model gas-phase reaction. Deep insight into the photocatalytic process provided by operando-IR techniques combined with results of photoluminescence studies revealed that deactivation of CeO 2 /Nb 2 O 5 heterostructures resulted from increased recombination of photo-excited electrons and holes. The main factor contributing to more efficient recombination of the charge carriers in the heterostructures was the ultrafine size of the ceria species. The presence of such highly dispersed ceria species on the niobia surface provided a strong interface between these two semiconductors, enabling efficient charge transfer from Nb 2 O 5 to CeO 2 . However, the ceria species supported on niobia exhibited a high defect site concentration, which acted as highly active recombination centers for the photo-induced charge carriers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Single-Particle Measurements Reveal the Origin of Low Solar-to-Hydrogen Efficiency of Rh-Doped SrTiO 3 Photocatalysts

Solar-powered photochemical water splitting using suspensions of photocatalyst nanoparticles is an attractive route for economical production of green hydrogen. SrTiO 3 -based photocatalysts have been intensely investigated due to their stability and recently demonstrated near-100% external quantum yield (EQY) for water splitting using wavelengths below 360 nm. To extend the optical absorption into the visible, SrTiO 3 nanoparticles have been doped with various transition metals. Here, in this work, we demonstrate that doping SrTiO 3 nanoparticles with 1% Rh introduces midgap acceptor states which reduce the free electron concentration by 5 orders of magnitude, dramatically reducing built-in potentials which could otherwise separate electron–hole (e–h) pairs. Rhodium states also function as recombination centers, reducing the photocarrier lifetime by nearly 2 orders of magnitude and the maximum achievable EQY to 10%. Furthermore, the absence of built-in electric fields within Rh-doped SrTiO 3 nanoparticles suggests that modest e–h separation can be achieved by exploiting a difference in mobility between electrons and holes.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Role of Exciton Diffusion in the Efficiency of Mn Dopant Emission in Two-Dimensional Perovskites

Two-dimensional (2D) metal-halide perovskites have promising characteristics for optoelectronic applications. By incorporating Mn 2+ ions into the perovskite structure, improved photoluminescence quantum yield can be achieved. This has been attributed to the formation of defect states that act as efficient recombination centers. Here, we make use of transient photoluminescence microscopy to characterize important material parameters of Mn 2+ -doped 2D perovskites with different doping levels. From these measurements, we visualize the importance of exciton transport as an intermediate step in the excitation of Mn 2+ . We model the spatiotemporal dynamics of the excited states to extract the diffusion constant and the transfer rate of the excitations to the Mn dopant sites. Interestingly, from these models, we find that the average distance an exciton needs to travel before transferring to a Mn site is significantly larger than expected from the Mn concentration obtained from elemental analysis. These insights are critical from a device design perspective.

2D perovskites↗
DOE OSTI2026

In Situ Imaging Reveals Efficient Charge Separation in Monolayer MoS 2 –WS 2 Type-II Heterojunctions

Covalently bonded in-plane two-dimensional (2D) transition metal dichalcogenide (TMD) heterojunctions with atomically sharp interfaces hold great promise for photocatalytic applications in solar energy conversion and environmental remediation; however, their spatially resolved charge distribution and transport, particularly under operando conditions, remain poorly understood. Here, we employ photoscanning electrochemical microscopy (photo-SECM) to directly visualize photoinduced charge separation in monolayer MoS 2 –WS 2 in-plane heterojunctions. Spatial separation of photogenerated carriers is observed, with electrons accumulating in MoS 2 and holes in WS 2 , leading to strongly asymmetric interfacial kinetics: Fc + reduction proceeds rapidly on MoS 2 (0.6 cm s –1 ), whereas Fc oxidation on WS 2 is significantly slower (0.008 cm s –1 ). High-resolution surface photovoltage microscopy (SPVM) enables a quantitative comparison of charge-separation capacity across architectures. The in-plane MoS 2 –WS 2 heterojunction shows the largest photovoltage contrast (−35 mV in MoS 2 , 20 mV in WS 2 ), exceeding the vertical heterojunction (−18 mV in MoS 2 , 11 mV in WS 2 ) and the individual monolayers (−12 mV for MoS 2 , – 1 mV for WS 2 ), establishing the following trend: in-plane > vertical > monolayers. Ultraviolet photoelectron spectroscopy (UPS) indicates that this directional charge separation is driven by intrinsic type-II band alignment, while photoluminescence (PL) imaging shows that the interface acts as a recombination center that limits efficient carrier extraction. These results provide direct experimental evidence of type-II-driven charge separation in in-plane heterojunctions and offer critical insights for interface design in high-efficiency photocatalytic and optoelectronic systems.

electrical properties↗
DOE OSTI2020

Benign ferroelastic twin boundaries in halide perovskites for charge carrier transport and recombination

Abstract Grain boundaries have been established to impact charge transport, recombination and thus the power conversion efficiency of metal halide perovskite thin film solar cells. As a special category of grain boundaries, ferroelastic twin boundaries have been recently discovered to exist in both CH 3 NH 3 PbI 3 thin films and single crystals. However, their impact on the carrier transport and recombination in perovskites remains unexplored. Here, using the scanning photocurrent microscopy, we find that twin boundaries have negligible influence on the carrier transport across them. Photoluminescence (PL) imaging and the spatial-resolved PL intensity and lifetime scanning confirm the electronically benign nature of the twin boundaries, in striking contrast to regular grain boundaries which block the carrier transport and behave as the non-radiative recombination centers. Finally, the twin-boundary areas are found still easier to degrade than grain interior.

14 SOLAR ENERGY↗
DOE OSTI2026

350 ps Ultrafast room-temperature scintillation realized on CsPbBr 3 -based single crystals via Br 2 over-doping

Ultrafast scintillators are essential for next-generation radiation detection, positron emission tomography, and high-speed medical imaging. All-inorganic CsPbBr 3 perovskites are attractive candidates because of their high stopping power, and excellent optical quality, yet their long carrier lifetimes result in slow scintillation responses on the order of hundreds of nanoseconds. Here, we demonstrate that controlled over-doping with Br 2 produces CsPbBr 3.03 single crystals with sub-nanosecond scintillation at room temperature while preserving crystal quality. Single crystals grown by the Bridgman method exhibit high transparency and maintain the orthorhombic perovskite structure. Br 2 over-doping induces a slight lattice expansion (about 0.42% increase in unit-cell volume) while maintaining the orthorhombic perovskite phase and high optical transparency. Optical absorption reveals a slight redshift of the absorption edge after Br 2 introduction, indicating a modified defect landscape. Time-resolved photoluminescence and radioluminescence measurements show that Br 2 doping creates dense and efficient recombination centers that reduce the scintillation decay time from more than 100 ns in undoped crystals to 350 ps under 5.486 MeV α-particle excitation, and the scintillation decay time decreases by two orders of magnitude. The doped crystals also achieve a spatial resolution of 12 lp mm −1 in X-ray imaging. These results reveal a defect-engineering route for achieving ultrafast scintillation in halide perovskites and highlight the potential of Br 2 -modified CsPbBr 3 for fast timing applications.

Li, Zongxiao [Chinese Academy of Sciences (CAS), N↗
DOE OSTI2021

Identification of dislocation-related and point-defects in III-As layers for silicon photonics applications

Abstract The aim of this paper is to identify, analyze and compare the defects present in III-As, as a function of dislocation density, and as a function of the presence/absence of quantum dots (QDs). Such materials are of fundamental importance for the development of lasers and photodiodes for silicon photonics. The study is based on an extensive deep-level transient spectroscopy investigation, carried out on GaAs pin diodes grown on Si and on GaAs (that differ in the dislocation density), with and without embedded QDs. The original results described in this paper demonstrate that: (a) we were able to identify four different defects within the device grown on Si (three electron and one hole traps) and one defect (hole trap) in the device on GaAs, common to both samples; (b) all the majority carrier traps identified are located near midgap, i.e. are efficient non-radiative recombination centers; (c) such defects are absent (or non-detectable) in the sample grown on GaAs substrate, having a very low dislocation density; (d) the presence of QDs does not result in additional defects within the semiconductor material; (e) the analysis of the capture kinetics revealed that two of the identified traps are related to point defects, whereas the other two traps can be associated with point defects located near a dislocation; (f) a comparison with previous reports indicate that the detected traps are related to native III-As defects, or to oxygen-related complexes.

Physics↗
DOE OSTI2024

Assessing Carrier Mobility, Dopability, and Defect Tolerance in the Chalcogenide Perovskite Ba Zr S 3

The chalcogenide perovskite Ba Zr S 3 has attracted much attention as a promising solar absorber for thin-film photovoltaics. Here we use first-principles calculations to evaluate its carrier transport and defect properties. We find that Ba Zr S 3 has a phonon-limited electron mobility of 37 cm 2 / V s, which is comparable to that in halide perovskites, but lower hole mobility of 11 cm 2 / V s. The defect computations indicate that Ba Zr S 3 is intrinsically n -type due to shallow sulfur vacancies, but that strong compensation by sulfur vacancies will prevent attempts to make it p -type. We also establish that Ba Zr S 3 shows some degree of defect tolerance, presenting only few low formation energy, deep intrinsic defects. Among the deep defects, sulfur interstitials are the dominant nonradiative recombination centers but exhibit a moderate capture coefficient. Our work highlights the material’s intrinsic limitations in carrier mobility and p -type doping, and suggests focusing on suppressing the formation of sulfur interstitials to achieve longer carrier lifetime. Published by the American Physical Society 2024

Yuan, Zhenkun (ORCID:0000000272005973)↗
DOE OSTI2022

Effect of Near-Interface Compensation of CdSeTe Absorber Layers on Solar Cell Performance

Arsenic has been shown to be an effective p-type dopant of CdTe. However, challenges remain in the fabrication of high efficiency CdTe solar cells using As. As-doped CdTe is prone to self-compensation and observed accumulation of dopant atoms in CdTe near the interface with MgZnO (MZO) suggests that this could be occurring. In this study, we use SCAPS 1-D modeling software to investigate the effect of near-interface compensation. We consider three cases: shallow donors, deep recombination centers, and a thin layer of excess positive charge accumulation. All of these cases are shown to have significant effects on the current-voltage characteristics, while the thin charge layer also affects capacitance-voltage measurements.

arsenic↗
DOE OSTI2022

Molecular beam homoepitaxy of N-polar AlN: Enabling role of aluminum-assisted surface cleaning

N-polar aluminum nitride (AlN) is an important building block for next-generation high-power radio frequency electronics. We report successful homoepitaxial growth of N-polar AlN by molecular beam epitaxy (MBE) on large-area, cost-effective N-polar AlN templates. Direct growth without any in situ surface cleaning leads to films with inverted Al polarity. It is found that Al-assisted cleaning before growth enables the epitaxial film to maintain N-polarity. The grown N-polar AlN epilayer with its smooth, pit-free surface duplicates the structural quality of the substrate, as evidenced by a clean and smooth growth interface with no noticeable extended defects generation. Near band-edge photoluminescence peaks are observed at room temperature on samples with MBE-grown layers but not on the bare AlN templates, implying the suppression of nonradiative recombination centers in the epitaxial N-polar AlN.

42 ENGINEERING↗
DOE OSTI2023

Enhancement in electro-optic performance of InAlGaAs/GaAs quantum dot lasers by ex situ thermal annealing

Here, this Letter reports the growth, fabrication, and characterization of molecular beam epitaxy (MBE)-grown quaternary InAlGaAs/GaAs quantum dot (QD) lasers emitting at sub-900 nm. The presence of Al in QD-based active regions acts as the origin of defects and non-radiative recombination centers. Applying optimized thermal annealing annihilates the defects in p-i-n diodes, thus lowering the reverse leakage current by six orders of magnitude compared to as-grown devices. A systematic improvement in the optical properties of the devices is also observed in the laser devices with increasing annealing time. At an annealing temperature of 700°C for 180 s, Fabry–Pérot lasers exhibit a lower pulsed threshold current density at infinite length of 570 A/cm 2 .

42 ENGINEERING↗
DOE OSTI2026

Point defects in semiconductors: Friends and foes for quantum technologies

Point defects in semiconductors are both a curse and a blessing in microelectronics: they enable the control of electrical conductivity through doping, yet can also act as trapping and recombination centers that degrade device performance. In quantum information science, defects play a similarly dual role. They can be harnessed as spin–photon interfaces enabling the coupling of electronic and nuclear spins to light and the creation of distributed entanglement for quantum networks or used as atomistic scale sensors for quantum sensing. At the same time, defects are a major source of decoherence for superconducting qubits, one of the leading quantum computing platforms. This article discusses how a deeper materials-level understanding of defects can guide the design of improved quantum devices for communication, sensing, and computation.

Zhu, Yizhi [Rice University, Houston, TX (United S↗
DOE OSTI2023

Aging Mechanisms of Broad Area High-Power ~800nm Laser Diodes

Improved lifetime of high-power broad area laser diodes will enhance their utility for manufacturing, scientific, and medical laser systems. However, factors contributing to gradual degradation of diode laser performance are not fully understood. Here we study the aging mechanisms of ~800 nm aluminum-free laser diodes grown by solid-source MBE. Oxygen was intentionally introduced at three different concentration levels into the quantum well (QW) and waveguide (WG) at concentrations <5×10 15 cm -3 . Diode power, slope efficiency (SE th ), threshold current (I th ), and device parameters such as QW and WG lifetimes were measured at discrete time steps throughout the aging run. The data show that lasing characteristics prior to aging are degraded by oxygen introduction, but the gradual power degradation rate of ~5% over 500 hours at current density 1.74 kA/cm 2 does not change with oxygen concentration. Aging-induced changes in nonradiative lifetimes and threshold were observed for shorter aging times, but stabilized after ~100 hrs. and cannot explain the observed power degradation. This suggests that gradual degradation in these devices is not due to nonradiative recombination at low levels of point defects. The data shows that this degradation results primarily from changes in slope efficiency, and simulation of these results suggests that the power degradation arises from increased intracavity absorption (ICA). Efforts to slow ICA growth, instead of efforts to control low levels of nonradiative recombination centers, may be the most fruitful path forward to improve laser diode lifetime.

42 ENGINEERING↗
DOE OSTI2024

Field-Effect Passivation by Desired Charge Injection into SiNx Passivation in Crystalline-Silicon Solar Cells

Effective surface passivation is a necessity for high efficiency crystalline silicon solar cells. The field effect passivation of p-type surfaces is typically accomplished using aluminum oxide (Al 2 O 3 ) which contains a high density of negative fixed charges. The accumulation layer formed by the negative charges prevents surface recombination loss of photo-generated carriers by repelling minority carriers (electrons) from the surface with interface state recombination centers. However, the Al 2 O 3 surface passivation technology has two key concerns of cost and safety associated with the precursor material tri-methyl-aluminum (TMA).

14 SOLAR ENERGY↗
DOE OSTI2021

Copper Defects and Charge Collection in Cadmium Telluride Photovoltaic Devices

In CdTe photovoltaic devices, the CdTe layer must be doped with Cu to reduce its resistivity, increase carrier lifetime, and improve hole transport. However, the Cu concentration is typically very low around the interfaces and within the CdTe layer, making it difficult to determine the influence Cu has on charge transport at the nanoscale; Cu concentrations are difficult to detect due to low ionization probability of Cu atoms [1]. Here, we use synchrotron X-ray microscopy to probe the nanoscale distribution of Cu and correlate it to local charge collection in CdTe photovoltaic devices. We demonstrate Cu segregation around grain boundaries, and, using cross-section charge collection measurements and transport modelling, show recombination center concentration in the CdTe layer dictates the interface at which charge collection occurs. The work gives insights on how Cu distributes in CdTe photovoltaic systems, and an understanding of how these distributions affect charge transport.

Walker, Trumann↗