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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

An AI-accelerated pathway for reproducible and stable halide perovskites

Halide perovskites (HPs) have remarkable optoelectronic properties, and in the last decade their photovoltaic power conversion efficiency and light-emitting diode efficiency have skyrocketed. Despite the surge in research on these burgeoning materials, two key challenges in the field remain: material irreproducibility and instability. Their behavior is especially dynamic in response to environmental stressors, due to complex interactions with the perovskite crystal lattice. Here, in this review, we survey the latest achievements in HP materials research accomplished with the assistance of artificial intelligence (AI), through the implementation of automated experimentation and machine learning (ML) data analysis. Automated synthesis and characterization tackle problems with material irreproducibility by systematically controlling parameters with very high precision, creating massive datasets, and allowing methodical comparisons from which unbiased conclusions can be drawn. AI can reveal otherwise unnoticed trends, inform future experiments with the highest potential information gain, and forecast future performance. The review concludes with a forward viewpoint of how human-assisted closed-loop laboratories and shared databases allow halide perovskite materials’ processing, properties, and performance to be potentially optimized with AI, accelerating the development of highly reproducible and stable optoelectronic devices.

Hering, Abigail R. [Univ. of California, Davis, CA↗
DOE OSTI2020

Thermal boundary conductance between high thermal conductivity boron arsenide and silicon

Thermal boundary conductance (TBC) is important for heat dissipation in light-emitting diodes (LEDs). In this study, we predicted the TBC between the high thermal conductivity boron arsenide (BAs) and silicon (Si) by nonequilibrium molecular dynamics (MD) simulations. From the thermal conductivity accumulation function with respect to phonon frequency, the dominant phonon frequencies for heat conduction in BAs are extremely different from those in Si. However, our nonequilibrium MD simulations indicated that the TBC of the BAs/Si interface was still high compared to most other interfaces, even though there was a major frequency mismatch in the thermal conductivity accumulation function between BAs and Si. The primary reason for the high TBC is the overlap of phonon density of states between BAs and Si in the frequency range of 5–8 THz. The range of predicted TBC of the BAs/Si interface was between 200 and 300 MW/m2 K in the temperature range of 300–700 K, and the values of the TBC were not sensitive to the temperature. We also found that the TBCs in Si/BAs and Si/Ge interfaces were close to each other considering the simulation uncertainty. This work indicates BAs as an excellent material for heat dissipation across the interfaces.

Wei, Zhiyong (ORCID:000000018686451X)↗
DOE OSTI2020

High electron mobility of Al x Ga1− x N evaluated by unfolding the DFT band structure

We calculate the alloy-disorder-limited electron mobility of AlxGa1−xN from first principles. AlxGa1−xN is a technologically important ultra-wide-bandgap alloy with promise in light emitting diodes and high-power transistors. Alloying introduces statistical disorder, which causes electrons to scatter between different crystal-momentum states, leading to a reduction in mobility for intermediate alloy compositions. The corresponding lifetime, which appears as an energy broadening in the band structure, can be evaluated by unfolding the band structure from the supercell basis to the primitive-cell basis. We fit the first-principles band broadening with a model scattering potential and evaluate the low-field electron mobility using the semiclassical Boltzmann transport equation in the relaxation-time approximation. Our calculated mobility is in agreement with experimental values. We also find the lowest alloy-scattering electron mobility (total electron mobility) across the entire composition range to be 186 cm2/V s (136 cm2/V s), which is comparable to the highest electron mobility predicted in the competitor system, β-(AlxGa1−x)2O3. Our results elucidate the intrinsic limits imposed by alloy disorder on electron transport in AlxGa1−xN.

Pant, Nick (ORCID:0000000254506045)↗
DOE OSTI2021

Effects of polymer grain boundary passivation on organic–inorganic hybrid perovskite field-effect transistors

Despite successful applications of solution-processed organic–inorganic hybrid perovskites (OIHPs) such as archetypical methylammonium lead iodide (MAPI) in high-performance optoelectronic devices including solar cells and light emitting diodes, their application in field-effect transistors (FETs) remains relatively limited due to the unresolved issues caused by ion migration in OIHPs, such as screening of gate electric fields, lowered device on-off ratios and field-effect mobility, and large hysteresis in the FET transfer characteristics. Here, we report improved performances of the MAPI-based FET via a polymer-additive-based grain boundary (GB) passivation approach that suppresses the ion migration. Polycaprolactone (PCL) was incorporated into the MAPI FET as a GB-passivation additive as confirmed by scanning electron and atomic force microscopies. Unlike the typical n-type behavior and large transfer hysteresis in the starting, pristine MAPI FETs, the GB passivation by PCL led to a drastically reduced hysteresis in FET transfer characteristics, while hinting at an ambipolar transport and slight improvement in mobility, indicating a reduced ion migration in the PCL-incorporated MAPI FET. The effect of PCL GB passivation in suppressing ion migration was directly confirmed by the measured, increased activation energy for ion migration in the PCL-incorporated MAPI. Here, the results not only represent the first report of the polymer-additive-based mitigation of the ion migration in the MAPI FET but also suggest potential utilities of the approach for enabling high-performance OIHP FETs and electronic devices in general.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2022

Bandgap analysis and carrier localization in cation-disordered ZnGeN 2

The bandgap of ZnGeN 2 changes with the degree of cation site disorder and is sought in light emitting diodes for emission at green to amber wavelengths. By combining the perspectives of carrier localization and defect states, we analyze the impact of different degrees of disorder on electronic properties in ZnGeN 2 , addressing a gap in current studies, which largely focus on dilute or fully disordered systems. The present study demonstrates changes in the density of states and localization of carriers in ZnGeN 2 calculated using bandgap-corrected density functional theory and hybrid calculations on partially disordered supercells generated using the Monte Carlo method. We use localization and density of states to discuss the ill-defined nature of a bandgap in a disordered material and identify site disorder and its impact on the structure as a mechanism controlling electronic properties and potential device performance. Decreasing the order parameter results in a large reduction of the bandgap. The reduction in bandgap is due, in part, to isolated, localized states that form above the valence band continuum associated with nitrogen coordinated by more zinc than germanium. The prevalence of defect states in all but the perfectly ordered structure creates challenges for incorporating disordered ZnGeN 2 into optical devices, but the localization associated with these defects provides insight into the mechanisms of electron/hole recombination in the material.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Intersubband transitions in nonpolar and semipolar III-nitrides: Materials, devices, and applications

In the last two decades, the third-generation wide bandgap semiconductor III-nitrides have revolutionized a myriad of electronic and photonic devices and applications, including power electronics, extreme-environment electronics, RF amplifiers, and optoelectronics such as light-emitting diodes and laser diodes. Recently, III-nitride heterostructures (e.g., AlGaN/GaN) based intersubband transition (ISBT) has garnered considerable research interest for infrared (IR), terahertz (THz), and ultrafast optoelectronics (e.g., photodetectors and quantum cascade lasers) due to its large conduction band offset, large optical phonon energy, and promising room-temperature operation. This paper presents a comprehensive review on the recent progress and challenges of III-nitrides based ISBT from the perspectives of materials, structures, devices, and applications, with a focus on nonpolar and semipolar III-nitrides. Various device structures have been demonstrated for III-nitrides based ISBT, including quantum wells, dots, and wires, among which AlGaN/GaN quantum wells are the most widely used. The effects of device parameters, crystal orientations, and doping on the ISBT properties of AlGaN/GaN quantum wells are discussed. Although the room-temperature operation is still elusive, theoretical and experimental studies show that nonpolar and semipolar III-nitrides based ISBT exhibits tunable ISBT wavelength from far-IR to THz spectral range with higher efficiency compared with polar c-plane ISBT. This review can serve as a gateway to and an important reference for the recent progress and challenges of III-nitrides based ISBT and its potential applications in sensing, communication, ultrafast optoelectronics, and integrated photonics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Wide bandgap semiconductor materials and devices

The technological and societal impacts of electronic devices based on Ge, Si, and compound semiconductors like GaAs have been profound, fueling the decades long quest in identifying ever-larger bandgap semiconductors to untap new applications and possibilities. Specifically, an increase in the bandgap leads to shorter wavelength emission and an increased breakdown electric field, which has direct consequences for solid-state lighting like light-emitting diodes (LEDs) and laser diodes (LDs) from the visible (blue-green, blue, and violet) and beyond (UV and deep-UV) spectral range and for radically improved power devices supported by a higher intrinsic breakdown strength. Wide bandgap (WBG) semiconductors represent the frontier of materials that satisfy these criteria and include group IV, III–V, and II–VI material families like SiC (3.2 eV), GaN (3.4 eV), and ZnO (3.4 eV), respectively. With even larger bandgaps exceeding 4 eV, ultrawide bandgap (UWBG) semiconductors include diamond, III-nitrides incorporating Al and B (e.g., AlN, BN, and AlGaN), and sesquioxides like Ga 2 O 3 and (Al,Ga) 2 O 3 . These materials span widely varying stages of technological maturity, with SiC and GaN platforms among the most mature with commercially available devices in RF and high-power electronics, while other platforms such as Ga 2 O 3 rapidly advancing and poised to enable new UV and deep-UV optoelectronic devices. This Special Topic on Wide Bandgap Semiconductor Materials and Devices covers broad research subtopics on WBG and UWBG materials that span bulk crystals, epitaxy and substrate technologies, fundamental defect science, and doping, as well as electronic and optoelectronic device fabrication and characterization. Here, we highlight works from the collection, which we categorize by material platform of SiC, III-nitrides, and Ga 2 O 3 and related alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Design of AlGaN-Zn(Si,Ge)N2 quantum wells for high-efficiency ultraviolet light emitters

The effect of inserting a nm-scale layer of Zn(Si,Ge)N2 into an AlGaN quantum well structure designed for light emission in the wavelength range from 255 to 305 nm is investigated here. The enhanced confinement of the hole within the quantum well results in an enhancement of the overlap of the hole and electron wave functions, resulting in an enhancement of the radiative recombination rate. In this theoretical calculation, for emission at a 270 nm wavelength, the enhancement in the wavefunction overlap can reach a factor of 7 when compared to an AlGaN quantum well device specifically engineered for optimal emission at the identical wavelength. Increases of almost an order of magnitude in both the peak spontaneous emission intensity and the radiative recombination rate are predicted. The peak emission wavelength can be tuned from 255 to 305 nm by adjusting the width and/or the composition of the inserted layer. The proposed structures provide a route to higher efficiency ultraviolet practical light emitting diodes and lasers.

Physics↗
DOE OSTI2021

Surface equilibration mechanism controls the molecular packing of glassy molecular semiconductors at organic interfaces

Significance Because glasses are nonequilibrium materials, even a single-component system has an enormous number of distinct glass structures. Physical vapor deposition (PVD) is an important tool for preparing a wide range of these glasses. While the substrate can influence structure for hundreds of nanometers for crystalline and liquid crystalline systems, little is known about the structure of PVD glasses near an underlying substrate. This is important for organic electronics, as layers of PVD glasses as thin as 10 nm are used as active elements in organic light-emitting diodes, and molecular packing is vital to performance. We show that the free surface controls molecular packing of PVD glasses near a buried interface rather than the substrate, in sharp contrast with crystalline systems.

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

Characterization of Silicon-Photomultipliers for a Cosmic Muon Veto detector

A Cosmic Muon Veto (CMV) detector using extruded scintillators is being designed around the mini-Iron Calorimeter detector at the transit campus of the India-based Neutrino Observatory, Madurai for measuring its efficiency at shallow depth underground experiments. The scintillation signal is transmitted through a Wavelength Shifting (WLS) fibre and readout by Hamamatsu Silicon-Photomultipliers (SiPMs). A Light Emitting Diode (LED) system is included on the front-end readout for in-situ calibration of the gain of each SiPM. A characterization system was developed for the measurement of gain and choice of the overvoltage (V ov ) of SiPMs using the LED as well as a cosmic muon telescope. The V ov is obtained by studying the noise rate, the gain of the SiPM, and the muon detection efficiency. In case of any malfunction of the LED system during the operation, the SiPM can also be calibrated with the noise data as well as using radioactive sources. Furthermore, this paper describes the basic characteristics of the SiPM and the comparison of the calibration results using all three methods, as well as the V ov of the SiPMs and muon selection criteria for the veto detector.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Regulating off-centering distortion maximizes photoluminescence in halide perovskites

Abstract Metal halide perovskites possess unique atomic and electronic configurations that endow them with high defect tolerance and enable high-performance photovoltaics and optoelectronics. Perovskite light-emitting diodes have achieved an external quantum efficiency of over 20%. Despite tremendous progress, fundamental questions remain, such as how structural distortion affects the optical properties. Addressing their relationships is considerably challenging due to the scarcity of effective diagnostic tools during structural and property tuning as well as the limited tunability achievable by conventional methods. Here, using pressure and chemical methods to regulate the metal off-centering distortion, we demonstrate the giant tunability of photoluminescence (PL) in both the intensity (>20 times) and wavelength (>180 nm/GPa) in the highly distorted halide perovskites [CH3NH3GeI3, HC(NH2)2GeI3, and CsGeI3]. Using advanced in situ high-pressure probes and first-principles calculations, we quantitatively reveal a universal relationship whereby regulating the level of off-centering distortion towards 0.2 leads to the best PL performance in the halide perovskites. By applying this principle, intense PL can still be induced by substituting CH3NH3+ with Cs+ to control the distortion in (CH3NH3)1-xCsxGeI3, where the chemical substitution plays a similar role as external pressure. The compression of a fully substituted sample of CsGeI3 further tunes the distortion to the optimal value at 0.7 GPa, which maximizes the emission with a 10-fold enhancement. This work not only demonstrates a quantitative relationship between structural distortion and PL property of the halide perovskites but also illustrates the use of knowledge gained from high-pressure research to achieve the desired properties by ambient methods.

halide perovskites↗
DOE OSTI2025

Closing the Accuracy Gap in Tandem Photovoltaic Testing: An Accessible and Efficient Spectral Tuning Method Using LED-Based Simulators for Research Laboratories and Industry

Accurate performance calibration of multijunction (MJ) solar cells is critical for advancing this technology toward large-scale terrestrial application, yet existing testing methods developed by photovoltaics calibration laboratories remain prohibitively complex and resource intensive for most research laboratories. Current approaches rely on expensive multisource simulators and/or intricate spectral tuning algorithms, limiting accessibility and hindering standardized comparisons of emerging MJ technologies such as perovskite-based tandems. This paper introduces a streamlined spectral irradiance adjustment method for light-emitting diode (LED)-based solar simulators, which are increasingly adopted in the photovoltaics community due to their versatility and cost-effectiveness. The method we present bins LED channels into groups based on the number of junctions of the MJ photovoltaic device under test (DUT) and their corresponding band gaps and incorporates an automated tuning algorithm that eliminates the need to adjust each channel’s irradiance individually. This tuning algorithm requires the relative spectral responsivities of both the DUT and a broadband reference cell, as well as a calibrated spectroradiometer. Measurement validation across various MJ devices, including III-V and perovskite/silicon tandems, demonstrates excellent agreement within 1% with well-established xenon-tungsten multisource simulators and associated tuning algorithms. By enabling precise spectral tuning with readily available equipment and a simple tuning algorithm, our approach bridges the measurement accuracy gap between research laboratories and accredited testing facilities, fostering more reliable device comparisons and accelerating the translation of MJ technologies into real-world energy systems.

14 SOLAR ENERGY↗
DOE OSTI2023

Experimental generation of polarization entanglement from spontaneous parametric down-conversion pumped by spatiotemporally highly incoherent light

Here, we investigate the cross influence of the pump coherence on the entanglement produced from spontaneous parametric down-conversion (SPDC) in different degrees of freedom (DOFs). We experimentally demonstrate the generation of polarization entanglement from SPDC pumped by a spatiotemporally highly incoherent (STHI) light-emitting diode. Our quantum state tomography measurements using multimode collection fibers to avoid postselection yield a two-qubit state with the concurrence of 0.531 ± 0.006 and purity of 0.647 ± 0.005, in excellent agreement with our theoretically predicted concurrence of 0.552 and purity of 0.652. We find that using an STHI pump reduces the entanglement and purity of the output polarization two-qubit state due to a coupling between the spatiotemporal and polarization DOFs introduced by the birefringence and dispersion of the nonlinear crystal. The viability of SPDC with STHI pumps is important for two reasons: (i) STHI sources are ubiquitous and available at a wider range of wavelengths than lasers, and (ii) the generated STHI polarization-entangled two-photon states could potentially be useful in long-distance quantum communication schemes due to their robustness to scattering.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
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 OSTI2022

Improved Vertical Carrier Transport for Green III-Nitride LEDs Using ( In , Ga ) N Alloy Quantum Barriers

We report on experimental and simulation-based results using ( In , Ga ) N alloy quantum barriers in c -plane green light-emitting diode (LED) structures as a means to improve vertical carrier transport and reduce forward voltage ( V F ) . Three-dimensional device simulations that include random alloy fluctuations are used to understand carrier behavior in a disordered potential. The simulated current density–voltage ( J - V ) characteristics and modified electron-hole overlap | F mod | 2 indicate that increasing the indium fraction in the ( In , Ga ) N quantum barriers leads to a reduced polarization discontinuity at the interface between the quantum barrier and quantum well, thereby reducing V F and improving | F mod | 2 . Maps of electron and hole current through the device show a relatively homogenous distribution in the X Y plane for structures using Ga N quantum barriers; in contrast, preferential pathways for vertical transport are identified in structures with ( In , Ga ) N barriers as regions of high and low current. A positive correlation between hole (electron) current in the p -side ( n -side) barrier and indium fraction reveals that preferential pathways exist in regions of high indium content. Furthermore, a negative correlation between the strain ε z z and indium fraction shows that high indium content regions have reduced strain-induced piezoelectric polarization in the Z direction due to the mechanical constraint of the surrounding lower indium content regions. Experimentally, multiple quantum well green LEDs with ( In , Ga ) N quantum barriers exhibit lower V F and blue-shifted wavelengths relative to LEDs with Ga N quantum barriers, consistent with simulation data. These results can be used to inform heterostructure design of low V F , long-wavelength LEDs and provide important insight into the nature of carrier transport in III-nitride alloy materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Reducing Spontaneous Orientational Polarization via Semiconductor Dilution Improves OLED Efficiency and Lifetime

Spontaneous orientational polarization (SOP) in the electron-transport layer (ETL) of organic light-emitting diodes (OLEDs) is increasingly recognized as a key factor influencing their performance. Here, we show that SOP is dramatically reduced in the common electron-transport material 2,2',2"-(1,3,5-benzinetriyl)-tris(1-phenyl-1-H-benzimidazole) by coevaporating it together with medium-density polyethylene. Eliminating SOP from the ETL of blue fluorescent OLEDs in this manner reduces their operating voltage by 0.5 V, increases their external quantum efficiency (EQE) by 30%, and leads to a threefold increase in device lifetime. We show that the EQE and lifetime improvements both originate from reduced exciton-polaron annihilation in the emissive layer, and that this leads to a functional relationship between the two quantities that can be used to quantify the rate of annihilation-induced degradation in the device. Furthermore, these results highlight a substantial opportunity to improve OLED performance by controlling SOP through semiconductor dilution and suggest that this capability can be used to systematically isolate and understand exciton-polaron degradation in the pursuit of stable blue OLEDs.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Excitonic Shockley-Read-Hall recombination in organic semiconductors

Trap-mediated recombination influences the performance of a wide range of electronic devices. The well-known Shockley-Read-Hall (SRH) expression for inorganic semiconductors is often invoked to describe the recombination rate in organic materials, although without a clear understanding of how its parameters relate to the underlying material properties or how it should be modified to account for the finite lifetime of exciton intermediates in, for example, the doped emissive layer of an organic light-emitting diode (OLED). Here, we formalize SRH recombination for organic semiconductors based on diffusive trapping and Langevin recombination. We show that including the exciton state suppresses the recombination rate in host-guest systems with type II energy level alignment whenever the interfacial gap between the host and guest molecular orbitals is comparable to the exciton energy. Furthermore, these results quantify the balance between bimolecular and trap-mediated recombination in doped OLED emissive layers, and indicate that devices with type II host-guest pairings can, in principle, beat the thermodynamic limit of their neat guest counterparts.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Detection of hot electrons originating from an upper valley at ∼1.7eV above the Γ valley in wurtzite GaN using electron emission spectroscopy

Using electron emission spectroscopy, measurement and analysis were conducted on the energy distribution of vacuum emitted electrons from electrically driven InGaN/GaN green (peak wavelengths 𝜆 ≈ 515nm) light-emitting diodes (LEDs) with and without a prewell superlattice (SL). Here, we report on the detection of a high-energy upper valley at ∼ 1.7eV above the Γ valley from samples with no prewell SL. We propose that these upper valley electrons originate predominantly from trap-assisted Auger recombination (TAAR) in green LEDs, as the intensity of these peaks is found to have quadratic dependence on the carrier density 𝑛 [see Espenlaub et al., J. Appl. Phys. 126, 184502 (2019)]. The high-energy upper valley peak was not observed in the sample with a prewell SL which is attributed to gettering by the prewell SL of still unidentified impurities that act as TAAR centers.

carrier generation & recombination↗