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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 955 records · Page 53
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 OSTI2025

Alloying multiple halide perovskites on the same sublattice in search of stability and target band gaps

Single-component halide perovskites (HPs) rarely satisfy all the necessary criteria for optoelectronic applications, such as achieving an optimal band gap while maintaining high chemical and structural stability. Alloying halide perovskites has emerged as a promising strategy, not only to enhance stability but also to fine-tune their electronic and optical properties. In this work, we explore multiple degrees of freedom in alloy design, considering different substitution sublattices sites (A, B, or X in ABX3 perovskites), various chemical species (isovalent and hetero-valent elements), and multi-component compositions on a given sublattice. Using first-principles calculations based on density functional theory (DFT), we investigate how compositional variations influence the electronic (band gap) and structural properties (mixing enthalpy) of HP alloys. Our approach employs the polymorphous cell model, allowing full local relaxation which breaks local symmetry while preserving global cubic symmetry—an essential framework for accurately modeling HPs. Our results reveal that X-site mixing (halogen substitution) primarily affects the valence band maximum, allowing target band gap engineering. Additionally, variations in halogen radii introduce internal strain through octahedral distortions, influencing the mixing enthalpy. A-site substitution, while not directly contributing to the band edge states, modifies structural stability via volume effects, indirectly impacting the band gap. B-site alloying plays a dominant role in band gap modulation, leading to either positive or negative band gap bowing. Specifically, isovalent B-site mixing (Sn–Pb) induces strong positive bowing, where the alloy band gap is smaller than the average gap of parent compounds, whereas hetero-valent mixing (Cd–Pb) results in pronounced negative bowing. As an aside, we investigate the competition between the excess energy of disordered alloys vs. that of long-range ordered double perovskites of the same compositions, seeking examples of ordered phases emerging from disordered alloys. Furthermore, our findings provide fundamental insights into the electronic and structural behavior of HP alloys, offering valuable design principles for the development of stable and efficient materials for next-generation photovoltaic and optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2025

Photodoping of graphene with long-lived electrons by interfacing with Janus WSSe

The performance of semiconductor optoelectronic devices depends on efficient photodoping of active materials, where optical excitation generates photocarriers. Despite more than two decades of research, efficient photodoping in graphene remains elusive due to the formation of neutral excitons with ultrashort lifetimes. Here, by interfacing graphene with a Janus WSSe monolayer, we achieve unipolar photodoping of graphene with long-lived carriers. The Janus monolayer was synthesized via selenium implantation of WS 2 monolayers grown by chemical vapor deposition. We fabricated the heterostructure by transferring a mechanically exfoliated graphene monolayer onto the Se-terminated side of WSSe. Through photoluminescence and transient absorption spectroscopy, we demonstrate that photoexcited electrons in WSSe transfer efficiently to graphene, while a portion of the photoexcited holes remains confined in WSSe due to its built-in electric field. This charge separation leads to a net electron population in graphene. These electrons exhibit extended lifetimes due to spatial separation from their recombination partners, offering a promising route to enhancing the performance of graphene-based optoelectronic devices.

Zheng, Ting [Southeast Univ., Nanjing (China); Uni↗
DOE OSTI2025

Simulation of ultrafast transient absorption spectra of a perylene-based light harvesting antenna

Atomistic simulations of photo-induced responses in artificial light-harvesting molecular systems help to reveal the mechanisms of ultrafast intramolecular energy transfer between individual chromophores. These light-induced processes mimic the primary events occurring in natural photosynthesis. Modeling studies contribute to the design of more efficient molecular architectures enabling performance optimization for applications in light harvesting, energy conversion, and optoelectronics. Within this context, the direct comparison between simulated and experimental transient absorption pump–probe (TA-PP) spectra are especially valuable for validating theoretical approaches and deepening mechanistic understanding. Herein, we investigate the photoinduced dynamics of an antenna system composed of two naphthalene monoimides donor units covalently linked to a perylene derived acceptor. Following photoexcitation, the exciton rapidly self-traps on one of the donor units. Thereafter, efficient ultrafast energy transfer to the acceptor unit takes place via two possible pathways: either through transient exciton localization on the second donor unit or by direct transfer to the acceptor. The simulated TA-PP spectra clearly capture these distinct energy transfer pathways and enable a detailed comparison of their relative efficiencies. This highlights the system's potential for tunable exciton dynamics towards advancing light-harvesting and optoelectronic molecular materials.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Moderate-temperature solution-processed synthesis of incommensurate Sr 8/7 TiS 3 thin films and rod-shaped nanocrystals

The chalcogenide perovskite family has been steadily gaining increasing attention from the research community due to its optoelectronic properties and potential for diverse applications. While BaZrS 3 and BaTiS 3 have been the most extensively studied, other promising compounds in this family, such as Sr x TiS 3 (1.05 < x < 1.22), are now being explored for various optical, optoelectronic, and energy storage applications. However, challenges remain in achieving the low-temperature synthesis of Sr x TiS 3 . In this study, we report, for the first time, the synthesis of Sr x TiS 3 nanocrystals at temperatures below 400 °C. The synthesized nanocrystals exhibit a rod-like morphology. Additionally, we have developed solution-processing routes to synthesize phase-pure Sr x TiS 3 thin films, marking the first reported instance of such films, at temperatures below 600 °C. We also demonstrate the solid-state synthesis of Sr x TiS 3 powder below 600 °C. Our work paves the way for new and exciting application avenues for Sr x TiS 3 .

36 MATERIALS SCIENCE↗
DOE OSTI2026

Chloride modification of vacuum-assisted blade-coated perovskite solar cells and mini-modules in ambient environment

Scalable deposition of perovskite thin films under ambient conditions remains a key challenge for the commercialization of perovskite photovoltaics, primarily due to the difficulty of controlling crystallization kinetics and suppressing non-radiative recombination during film formation. In this work, we present an effective strategy to modulate crystallization kinetics and non-radiative recombination in vacuum-quenched blade-coated perovskite films processed in air using chloride-based additives. By systematically comparing PbCl 2 and 3-chloropropylamine hydrochloride (Cl-PACl), we elucidate how different chloride incorporation pathways influence crystallization behavior and optoelectronic properties. In situ transmission and in situ photoluminescence measurements reveal that PbCl 2 acts as a transient additive that slows intermediate/perovskite phase formation while suppressing non-radiative recombination, leading to improved film quality. In contrast, Cl-PACl introduces additional trap states that deteriorate optoelectronic performance. As a result, PbCl 2 -modified perovskite solar cells achieve a champion power conversion efficiency (PCE) of 24.2% and remarkable operational stability, retaining over 90% of their initial performance after 800 hours of continuous illumination. Furthermore, we successfully scaled the process, fabricating a perovskite mini-module that delivered a champion efficiency of 18.0%. This study underscores the critical importance of coupling vacuum-assisted blade coating with transient additive engineering for achieving high-performance, stable, and scalable perovskite photovoltaics processed in ambient air.

14 SOLAR ENERGY↗
DOE OSTI2013

Electronic and optical properties of ScN and (Sc,Mn)N thin films deposited by reactive DC-magnetron sputtering

Scandium nitride (ScN) is a rocksalt semiconductor that has attracted significant attention from various researchers for a diverse range of applications. Motivated by the prospect of using its interesting electronic structure for optoelectronic and dilute magnetic semiconductor applications, we present detailed studies of the electronic transport and optical properties of ScN and its alloys with manganese nitride (MnN). Our results suggest (a) dilute manganese doping in ScN compensates for the high n-type carrier concentrations arising due to oxygen impurities and (b) an n-type to p-type carrier type transition occurs at a composition between 5.8% and 11% Mn on Sc sites. In terms of its optical properties, our analysis clearly indicates direct and indirect bandgap absorption edges of ScN located at 2.04 eV and 1.18 eV, respectively. In addition to the direct gap absorption edge, (Sc,Mn)N samples also show Mn-defect induced electronic absorption. Photoluminescence measurements at room temperature from ScN films exhibit a yellowish-green emission corresponding to direct gap radiative recombination. Direct gap recombination is not expected given the smaller indirect gap. A possible role of high excitation intensities in suppressing relaxation and recombination across the indirect bandgap is suspected. Raman spectroscopic and ellipsometric characterization of the dielectric permittivities of ScN and (Sc,Mn)N are also presented to assist in understanding the potential of ScN for optoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Control of tensile strain and interdiffusion in Ge/Si(001) epilayers grown by molecular-beam epitaxy

Tensile-strained and n-doped Ge has emerged as a potential candidate for the realization of optoelectronic devices that are compatible with the mainstream silicon technology. Tensile-strained Ge/Si epilayers can be obtained by using the difference of thermal expansion coefficients between Ge and Si. We have combined various surface, structural, and compositional characterizations to investigate the growth mode and the strain state in Ge/Si epilayers grown by molecular-beam epitaxy. The Ge growth was carried out using a two-step approach: a low-temperature growth to produce relaxed and smooth buffer layers, which is followed by a high-temperature growth to get high quality Ge layers. The existence of a substrate temperature window from 260 to 300 °C is evidenced, which allows to completely suppress the Ge/Si Stranski-Krastanov growth. As a consequence of the high temperature growth, a tensile strain lying in the range of 0.22%–0.24% is obtained. Concerning the effect of thermal annealing, it is shown that cyclic annealing may allow increasing the tensile strain up to 0.30%. Finally, we propose an approach to use carbon adsorption to suppress Si/Ge interdiffusion, which represents one of the main obstacles to overcome in order to realize pure Ge-based optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Challenges and opportunities of ZnO-related single crystalline heterostructures

Recent technological advancement in ZnO heterostructures has expanded the possibility of device functionalities to various kinds of applications. In order to extract novel device functionalities in the heterostructures, one needs to fabricate high quality films and interfaces with minimal impurities, defects, and disorder. With employing molecular-beam epitaxy and single crystal ZnO substrates, the density of residual impurities and defects can be drastically reduced and the optical and electrical properties have been dramatically improved for the ZnO films and heterostructures with Mg{sub x}Zn{sub 1-x}O. Here, we overview such recent technological advancement from various aspects of application. Towards optoelectronic devices such as a light emitter and a photodetector in an ultraviolet region, the development of p-type ZnO and the fabrication of excellent Schottky contact, respectively, have been subjected to intensive studies for years. For the former, the fine tuning of the growth conditions to make Mg{sub x}Zn{sub 1-x}O as intrinsic as possible has opened the possibilities of making p-type Mg{sub x}Zn{sub 1-x}O through NH{sub 3} doping method. For the latter, conducting and transparent polymer films spin-coated on Mg{sub x}Zn{sub 1-x}O was shown to give almost ideal Schottky junctions. The wavelength-selective detection can be realized with varying the Mg content. From the viewpoint of electronic devices, two-dimensional electrons confined at the Mg{sub x}Zn{sub 1-x}O/ZnO interfaces are promising candidate for quantum devices because of high electron mobility and strong electron-electron correlation effect. These wonderful features and tremendous opportunities in ZnO-based heterostructures make this system unique and promising in oxide electronics and will lead to new quantum functionalities in optoelectronic devices and electronic applications with lower energy consumption and high performance.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Structural phase transition and erasable optically memorized effect in layered γ-In{sub 2}Se{sub 3} crystals

We have grown In{sub 2}Se{sub 3} layered-type crystals using chemical vapor transport method with ICl{sub 3} as the transport agent. The as-grown crystals show two different color groups of black shiny for α-phase In{sub 2}Se{sub 3} and red to yellow for γ-phase In{sub 2}Se{sub 3}. High-resolution transmission electron micro scopy verifies crystalline state and structural polytype of the as-grown In{sub 2}Se{sub 3}. The results indicate that the α-In{sub 2}Se{sub 3} crystals present more crystalline states than those of the other amorphous γ-In{sub 2}Se{sub 3}. The amorphous effect on the advancing of optoelectronic property of γ-In{sub 2}Se{sub 3} shows erasable optical-memorized effect in the disordered and polycrystalline γ-In{sub 2}Se{sub 3} layers. Laser-induced photodarkening and annealed-recovery test verified that a reversible structural-phase transition of γ↔α can occur inside the γ-In{sub 2}Se{sub 3}. Thermoreflectance and Raman scattering measurements are carried out to identify the inter-phase transformation of the γ-In{sub 2}Se{sub 3} polycrystals using different heat treatments. Direct band gaps and Raman vibration modes for the γ- and α-In{sub 2}Se{sub 3} crystalline phases are, respectively, characterized and identified. The character of γ↔α inter-phase transition promotes feasible optical and optoelectronic applications of the γ-In{sub 2}Se{sub 3} material in optical memory, optics, and solar-energy devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

III-V/Si on silicon-on-insulator platform for hybrid nanoelectronics

The unique properties of SOI wafers enable the integration of heterogeneous materials with distinct functionalities in different layers. In particular, III-V compound semiconductors are very attractive for low-noise and high-speed electronic and photonic components integrated on a single chip. We have developed a CMOS compatible and fully integrated solution for the integration of III-V compound semiconductors with silicon technology for optoelectronic applications. InAs compound semiconductor nanostructures are synthesized in SOI wafers using the combined ion beam implantation and millisecond liquid-phase epitaxial growth. Optoelectronic and microstructural investigations carried out on implanted, annealed, and selectively etched samples confirm the formation of high-quality III-V compound semiconductor nanostructures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Luminescence and electrical properties of single ZnO/MgO core/shell nanowires

To neutralise the influence of the surface of ZnO nanowires for photonics and optoelectronic applications, we have covered them with insulating MgO film and individually contacted them for electrical characterisation. We show that such a metal-insulator-semiconductor-type nanodevice exhibits a high diode ideality factor of 3.4 below 1 V. MgO shell passivates ZnO surface states and provides confining barriers to electrons and holes within the ZnO core, favouring excitonic ultraviolet radiative recombination, while suppressing defect-related luminescence in the visible and improving electrical conductivity. The results indicate the potential use of ZnO/MgO nanowires as a convenient building block for nano-optoelectronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Opto-electrical properties of Sb-doped p-type ZnO nanowires

P-type ZnO nanowires (NWs) have attracted much attention in the past years due to the potential applications for optoelectronics and piezotronics. In this study, we have synthesized Sb-doped p-type ZnO NWs on Si (100) substrates by chemical vapor deposition with Aucatalyst. The Sb-doped ZnO NWs are single crystalline with high density, grown along [1-1-2] direction. The doping percentage of Sb is about 2.49%, which has been confirmed by X-ray photoelectron spectroscopy. The ZnO NW field effect transistor demonstrated its p-type characteristics. A high responsivity to ultraviolet photodetection was also observed. In addition, compared to intrinsic ZnO NWs, the conductivity of the Sb-doped ZnO NWs exhibited ∼2 orders of magnitude higher. These properties make the p-type ZnO NWs a promising candidate for electronic and optoelectronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Reconfigurable p-n junction diodes and the photovoltaic effect in exfoliated MoS{sub 2} films

Realizing basic semiconductor devices such as p-n junctions are necessary for developing thin-film and optoelectronic technologies in emerging planar materials such as MoS{sub 2}. In this work, electrostatic doping by buried gates is used to study the electronic and optoelectronic properties of p-n junctions in exfoliated MoS{sub 2} flakes. Creating a controllable doping gradient across the device leads to the observation of the photovoltaic effect in monolayer and bilayer MoS{sub 2} flakes. For thicker flakes, strong ambipolar conduction enables realization of fully reconfigurable p-n junction diodes with rectifying current-voltage characteristics, and diode ideality factors as low as 1.6. The spectral response of the photovoltaic effect shows signatures of the predicted band gap transitions. For the first excitonic transition, a shift of >4{sub kB}T is observed between monolayer and bulk devices, indicating a thickness-dependence of the excitonic coulomb interaction.

14 SOLAR ENERGY↗
DOE OSTI2014

Facility for low-temperature spin-polarized-scanning tunneling microscopy studies of magnetic/spintronic materials prepared in situ by nitride molecular beam epitaxy

Based on the interest in, as well as exciting outlook for, nitride semiconductor based structures with regard to electronic, optoelectronic, and spintronic applications, it is compelling to investigate these systems using the powerful technique of spin-polarized scanning tunneling microscopy (STM), a technique capable of achieving magnetic resolution down to the atomic scale. However, the delicate surfaces of these materials are easily corrupted by in-air transfers, making it unfeasible to study them in stand-alone ultra-high vacuum STM facilities. Therefore, we have carried out the development of a hybrid system including a nitrogen plasma assisted molecular beam epitaxy/pulsed laser epitaxy facility for sample growth combined with a low-temperature, spin-polarized scanning tunneling microscope system. The custom-designed molecular beam epitaxy growth system supports up to eight sources, including up to seven effusion cells plus a radio frequency nitrogen plasma source, for epitaxially growing a variety of materials, such as nitride semiconductors, magnetic materials, and their hetero-structures, and also incorporating in situ reflection high energy electron diffraction. The growth system also enables integration of pulsed laser epitaxy. The STM unit has a modular design, consisting of an upper body and a lower body. The upper body contains the coarse approach mechanism and the scanner unit, while the lower body accepts molecular beam epitaxy grown samples using compression springs and sample skis. The design of the system employs two stages of vibration isolation as well as a layer of acoustic noise isolation in order to reduce noise during STM measurements. This isolation allows the system to effectively acquire STM data in a typical lab space, which during its construction had no special and highly costly elements included, (such as isolated slabs) which would lower the environmental noise. The design further enables tip exchange and tip coating without breaking vacuum, and convenient visual access to the sample and tip inside a superconducting magnet cryostat. A sample/tip handling system is optimized for both the molecular beam epitaxy growth system and the scanning tunneling microscope system. The sample/tip handing system enables in situ STM studies on epitaxially grown samples, and tip exchange in the superconducting magnet cryostat. The hybrid molecular beam epitaxy and low temperature scanning tunneling microscopy system is capable of growing semiconductor-based hetero-structures with controlled accuracy down to a single atomic-layer and imaging them down to atomic resolution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

A low thermal impact annealing process for SiO{sub 2}-embedded Si nanocrystals with optimized interface quality

Silicon nanocrystals (Si NCs) for 3rd generation photovoltaics or optoelectronic applications can be produced by several industrially compatible physical or chemical vapor deposition technologies. A major obstacle for the integration into a fabrication process is the typical annealing to form and crystallize these Si quantum dots (QDs) which involves temperatures ≥1100 °C for 1 h. This standard annealing procedure allows for interface qualities that correspond to more than 95% dangling bond defect free Si NCs. We study the possibilities to use rapid thermal annealing (RTA) and flash lamp annealing to crystallize the Si QDs within seconds or milliseconds at high temperatures. The Si NC interface of such samples exhibits huge dangling bond defect densities which makes them inapplicable for photovoltaics or optoelectronics. However, if the RTA high temperature annealing is combined with a medium temperature inert gas post-annealing and a H{sub 2} passivation, luminescent Si NC fractions of up to 90% can be achieved with a significantly reduced thermal load. A new figure or merit, the relative dopant diffusion length, is introduced as a measure for the impact of a Si NC annealing procedure on doping profiles of device structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Crystallographic, luminescence and photoconductive characteristics of chemically tailored ZnO nanorods

The optoelectronic properties of zinc oxide (ZnO) nanorods synthesized using two different chemical methods have been explored in the light of microstructural features. The presence/absence of band edge emission in the luminescence spectra of the nanorods is found to be governed by the crystallographic properties. Moreover, we observed a pronounced effect of variation in crystallite size on the UV photoconductivity of the nanorods. Understanding the influence of microstructural aspects on the optical and electronic properties of the nanostructures may help in the fabrication of prototype, miniaturized optoelectronic devices.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2014

Enhancement of near-infrared absorption in graphene with metal gratings

Graphene has been demonstrated as a good candidate for ultrafast optoelectronic devices. However, graphene is essentially transparent in the visible and near infrared with an absorptivity of 2.3%, which has largely limited its application in photon detection. This Letter demonstrates that the absorptance in a monatomic graphene layer can be greatly enhanced to nearly 70%, thanks to the localized strong electric field resulting from magnetic resonances in deep metal gratings. Furthermore, the resonance frequency is essentially not affected by the additional graphene layer. The method presented here may benefit the design of next-generation graphene-based optical and optoelectronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗