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At least 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Atomic-scale manipulation of buried graphene–silicon carbide interface by local electric field

Abstract Precision of scanning tunneling microscopy (STM) enables control of matter at scales of single atoms. However, transition from atomic-scale manipulation strategies to practical devices encounters fundamental problems in protection of the designer structures formed atop the surface. In this context, STM manipulation of subsurface structures on technologically relevant materials is encouraging. Here, we propose a material platform and protocols for precise manipulation of a buried graphene interface. We show that an electric field from the STM tip reversibly controls breaking and restoring of covalent bonds between the graphene buffer layer and the SiC substrate. The process involves charge redistribution at the atomically sharp interface plane under the epitaxial graphene layer(s). This buried manipulation platform is laterally defined by unit cells from the corresponding (6×6) SiC moiré lattice of the epitaxial graphene. Local and reversible electric-field-induced patterning of graphene heterostructures from the bottom interface creates an alternative architecture concept for their applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2022

Chapter 3: Ultrathin Oxides for Solar Cells

This chapter discusses the many uses of ultrathin oxide layers across a broad range of photovoltaic (PV) technologies. The chapter is broken down into six sections, working from the solar absorber outwards: passivation layers, selective contact/buffer layers, recombination layers, barrier layers, anti-reflective coatings, and anti-soiling layers. The goal is to introduce the layer function, outline the scientific mechanisms behind each function, and provide illustrative examples from academic literature and industry. One theme in this chapter is the multifunctionality of oxide layers in the PV device stack, that is, a single layer rarely has only one purpose and therefore certain ideas will build upon other sections. The chapter covers a wide range of material and the discussions and examples are by no means exhaustive. The best efforts have been made to capture the central concepts for each topic and direct the reader to additional resources that have been found by the authors to be useful and relevant.

anti-reflection coatings↗
DOE OSTI2021

Optoelectronic property comparison for isostructural Cu 2 BaGeSe 4 and Cu 2 BaSnS 4 solar absorbers

To target mitigation of anti-site defect formation in Cu 2 ZnSnS 4–x Se x , a new class of chalcogenides, for which Ba or Sr (group 2) replace Zn (group 12), has recently been introduced for prospective solar absorber application. Cu 2 BaGeSe 4 (CBGSe) and Cu 2 BaSnS 4 (CBTS) are two such compounds, which share a common trigonal crystal structure (P3 1 space group) and similar quasi-direct band gap (~2 eV). While CBTS-based films have already been studied, there are no reports yet on films and solar cells based on related CBGSe. To identify key differences and similarities in the electronic properties between these two materials, electronic characteristics (e.g., carrier concentration, mobility, electron affinity, defect levels, recombination, and charge carrier kinetics) of vacuum-deposited CBGSe and CBTS films are compared using a variety of characterization methods. Hall effect measurements reveal that CBGSe films have relatively higher hole carrier concentration and lower mobility (3 × 10 15 cm –3 , 0.6 cm 2 V –1 s –1 ) compared to CBTS (5 × 10 12 cm –3 , 3.5 cm 2 V –1 s –1 ). Photoelectron spectroscopy yields low electron affinity values for both CBGSe (3.7 eV) and CBTS (3.3 eV), pointing to the necessity of pursuing low electron affinity buffer materials for both types of absorbers. At low temperatures, CBGSe films show free-exciton photoluminescence, as well as pronounced deep-level emission at ~1.4 eV, while CBTS films exhibit a strong bound-exciton signal with noticeably less intense deep-level emission than for CBGSe. Charge carrier kinetics, transport, and recombination properties of both types of films are also analyzed using optical-pump terahertz-probe spectroscopy and time-resolved microwave conductivity. The first CBGSe prototype solar cells (using chemical bath deposited CdS as a buffer layer) show a maximum of 1.5% efficiency with ~0.62 V open-circuit voltage. Furthermore, the measured properties point to possible limiting factors for CBGSe and related films for PV and optoelectronics and provide insights on possible approaches for improvement within this multinary chalcogenide family.

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

Reducing sputter induced stress and damage for efficient perovskite/silicon tandem solar cells

Reducing damages caused by sputtering of transparent conductive oxide (TCO) electrodes is critical in achieving highly efficient and stable perovskite/silicon tandem solar cells. Here we study the sputter caused damage to bathocuproine (BCP), which is widely used in highly efficient p-i-n structure single junction perovskite solar cells. While BCP buffer layer protects the underneath layers from damage, itself can be damaged by sputtering of TCOs at a wide range of target-substrate distances, supported by molecular dynamic simulation. More intriguingly, it is observed that TCO easily peeled off after sputtering when the sputtering target is close to substrate. This is ascribed to formation of stress during cooling down process after sputtering due to different thermal expansion coefficients of the layers. Our studies explain why tin oxide (SnO2) made by atomic layer deposition can replace BCP for a much better tandem device performance. SnO2 has high affinity with sputtered TCO electrode to suppress peeling-off issue and has higher bond energy to resist sputter induced damage, thus it allows a wider window of target-substrate distances than BCP during TCO sputtering. Ultimately, we demonstrate an efficient perovskite/silicon monolithic tandem solar cell with efficiency of 26.0% to illustrate the beneficial effects of reduced stress and damage.

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

Self-assembled HfO 2 -Au nanocomposites with ultra-fine vertically aligned Au nanopillars

Oxide-metal-based hybrid materials have gained great research interest in recent years owing to their potential for multifunctionality, property coupling, and tunability. Specifically, oxide-metal hybrid materials in a vertically aligned nanocomposite (VAN) form could produce pronounced anisotropic physical properties, e.g., hyperbolic optical properties. Herein, self-assembled HfO 2 -Au nanocomposites with ultra-fine vertically aligned Au nanopillars (as fine as 3 nm in diameter) embedded in a HfO 2 matrix were fabricated using a one-step self-assembly process. The film crystallinity and pillar uniformity can be obviously improved by adding an ultra-thin TiN-Au buffer layer during the growth. Here, the HfO 2 -Au hybrid VAN films show an obvious plasmonic resonance at 480 nm, which is much lower than the typical plasmonic resonance wavelength of Au nanostructures, and is attributed to the well-aligned ultra-fine Au nanopillars. Coupled with the broad hyperbolic dispersion ranging from 1050 nm to 1800 nm in wavelength, and unique dielectric HfO 2 , this nanoscale hybrid plasmonic metamaterial presents strong potential for the design of future integrated optical and electronic switching devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Epitaxial Er-doped Y 2 O 3 on silicon for quantum coherent devices

Rare-earth ions have incomplete 4f shells and possess narrow optical intra-4f transitions due to shielding from electrons in the 5s and 5p orbitals, making them good candidates for solid-state optical quantum memory. The emission of Er 3+ in the telecom C-band (1530 nm – 1565 nm) makes it especially attractive for this application. In order to build practical, scalable devices, the REI needs to be embedded in a non-interacting host material, preferably one that can be integrated with silicon. In this paper, we show that Er 3+ can be isovalently incorporated into epitaxial Y 2 O 3 thin films on Si (111). We report on the synthesis of epitaxial, single-crystalline Er:Y 2 O 3 on Si with a narrow inhomogeneous linewidth in the photoluminescence spectra, 5.1 GHz (<100 mK) and an optical excited state lifetime of 8.1 ms. The choice of Y 2 O 3 was driven by its low nuclear spin and small lattice mismatch with Si. Using photoluminescence (PL) and electron paramagnetic resonance, we show that Er 3+ substitutes for Y in the crystal lattice. The role of interfacial SiO x , diffusion of silicon into the film, and the effect of buffer layers on inhomogeneous PL linewidth are examined. We also find that the linewidth decreased monotonically with film thickness but surprisingly exhibits no correlation with the film crystalline quality as measured by the x-ray rocking curve scans suggesting other factors at play that limit the inhomogeneous broadening in Y 2 O 3 films.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Impact of UV-induced ozone and low-energy Ar + -ion cleaning on the chemical structure of Cu(In,Ga)(S,Se) 2 absorber surfaces

Dry buffer layer deposition techniques for chalcopyrite (CIGSSe)-based thin-film solar cells lack the surface-cleaning characteristics of the commonly used CdS or Zn(O,S) wet-chemical bath deposition. Here, a UV-induced ozone and/or a low-energy Ar + -ion treatment could provide dry CIGSSe surface cleaning steps. To study the impact of these treatments, the chemical surface structure of a CIGSSe absorber is investigated. For this purpose, a set of surface-sensitive spectroscopic methods, i.e., laboratory-based x-ray photoelectron spectroscopy and x-ray-excited Auger electron spectroscopy, is combined with synchrotron-based soft x-ray emission spectroscopy. After treatment times as short as 15 s, the UV-induced ozone treatment decreases the amount of carbon adsorbates at the CIGSSe surface significantly, while the oxygen content increases. This is accompanied by the oxidation of all absorber surface elements, i.e., indium, selenium, sulfur, and copper. Short (60 s) low-energy Ar + -ion treatments, in contrast, primarily remove oxygen from the surface. Longer treatment times also lead to a removal of carbon, while extremely long treatment times can also lead to additional (likely metallic) Cu phases at the absorber surface as well.

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

Templated epitaxy of TiO 2 (B) on a perovskite

The bronze-phase TiO 2 (B) has an open atomic framework that makes it a good candidate for applications in photochemical and electrochemical conversion of energy. However, the synthesis of bronze-phase TiO 2 (B) thin films on perovskite substrates, such as SrTiO 3 (STO), which is one of the most conventional versatile substrates for oxide epitaxy, has been extremely challenging owing to the preferential formation of the anatase TiO 2 over TiO 2 (B). The main reason is that the anatase TiO 2 has not only a smaller lattice mismatch than TiO 2 (B), but also a better structural symmetry match when grown on STO. Here, we demonstrate a way to circumventing this problem by using a VO 2 (B) buffer layer, yielding the growth of a high-quality single crystalline TiO 2 (B) film on a (001)-oriented STO substrate. Finally, from the resulting TiO 2 (B) film, we found that this film has a large optical bandgap of ~3.6 eV, which is close to the known theoretical value, the largest among TiO 2 polymorphs, and useful for developing high-power energy devices.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Relationship between charge transfer state electroluminescence and the degradation of organic photovoltaics

The degradation of archetype organic photovoltaics comprising both vacuum and solution-deposited bulk heterojunction active regions is investigated and quantified using a theory based on detailed balance, which relates the open-circuit voltage to the efficiency of charge transfer state emission. To describe this relationship, we account for the difference between electroluminescent external quantum efficiency and the charge transfer emission efficiency. Here, an empirical factor, m, is introduced to distinguish between nonradiative defect sites both within, m = 1, and outside, m >1, of the photoactive heterojunction. The m-factor is used to determine the primary sources of degradation for archetype solution- and vacuum-processed material systems. We conclude that degradation occurs primarily within the donor–acceptor heterojunction for the vacuum-processed devices (where m = 1.020 ± 0.002) and outside of the photoactive heterojunction for the solution-processed devices studied, both with and without an anode buffer layer (where m = 2.93 ± 0.09 and m = 1.90 ± 0.01, respectively).

14 SOLAR ENERGY↗
DOE OSTI2021

Enhanced van der Waals epitaxy of germanium by out-of-plane dipole moment induced from transferred graphene on TiN/AlN multilayers

We report recent advances in 3D/2D heterostructures have opened up tremendous opportunities in building highly flexible and durable optoelectronic devices. However, the inherit lack of interfacial bonding and low surface energy of van der Waals surfaces limit the nucleation and growth of 3D materials. Enhancing wettability by providing a porous buffer is effective in growing compound semiconductors on graphene while van der Waals epitaxy of Ge remains challenging. Here, the nucleation of Ge has been significantly improved from an islanded mode to granular modes by using a TiN/AlN multilayered buffer prior to Ge/graphene integration. Highly textured Ge growth with dominating (111), (220), and (311) peaks are identified by x-ray diffraction. The microstructure of the buffer TiN/AlN demonstrates a polycrystalline quality with clean interfaces between each interlayer and the substrate. Kelvin probe force microscopy measurements along the lateral TiN/AlN interface identify a potential drop corresponding to the AlN phase. This contact potential difference between TiN and AlN is the key in generating the out-of-plane dipole moment that modifies the surface energy of the monolayer graphene, resulting in enhanced wettability of the Ge adatoms nucleated on top. Surface dipole induced nucleation of 3D semiconductor thin films on 2D materials via the proper design of buffer layer is fundamentally important to enhance the 3D/2D growth toward flexible optoelectronic applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Modulation of recombination zone position for white perovskite/organic emitter hybrid light-emitting devices

We report metal halide perovskites present specific challenges as emitters in large area, surface emission lighting devices. Among these challenges is the vast difference in carrier mobilities between the perovskite and many organic buffer layers typically used in such device fabrication as transport and blocking layers. This can make it difficult to engineer recombination to achieve white emitting devices generally. However, in this work, we introduce unique modulation of excitonic confinement within the perovskite layer of the device stack to control overall placement of the recombination zone. This results in a white light emitter that is bright and highly tunable, providing a path to realize white perovskite related light-emitting devices.

42 ENGINEERING↗
DOE OSTI2022

Structural and optical properties of cubic GaN on U-grooved Si (100)

Cubic GaN epitaxy on large-area U-grooved silicon (100) dies is demonstrated by metalorganic chemical vapor deposition, and its structural and optical properties are reported. Scanning electron, atomic force, and transmission electron microscopy studies reveal that cubic GaN shows no discernible threading dislocations and a low stacking fault density of 3.27 ± 0.18 × 10 4 cm –1 . Temperature-dependent photoluminescence studies reveal as-grown cubic GaN band edge emission internal quantum efficiency as 25.6% ± 0.9%. Selective etching of the low-temperature AlN buffer layer, SiO 2 sidewalls, and hexagonal-phase GaN is demonstrated, which increases the cubic GaN band edge emission internal quantum efficiency to 31.6% ± 0.8%. This increase is attributed to the decrease in the radiative recombination lifetime via the removal of defective hexagonal-phase GaN. Altogether, cubic GaN on U-grooved silicon with high structural and optical quality is reported, promising its suitability for next-generation devices.

36 MATERIALS SCIENCE↗
DOE OSTI2022

β -Ga 2 O 3 MESFETs with insulating Mg-doped buffer grown by plasma-assisted molecular beam epitaxy

In this work, we develop in situ Mg doping techniques in plasma-assisted molecular beam epitaxy (PAMBE) of β -Ga 2 O 3 to compensate Si dopants at the substrate epilayer growth interface and eliminate parasitic leakage paths. Both abrupt and uniform Mg doping profiles over a wide range of concentrations were achieved in β -Ga 2 O 3 epilayers grown by PAMBE. Capacitance–voltage characteristics of Si and Mg co-doped samples confirmed the compensating effect of the Mg dopants. Mg delta-doping was then integrated into a β -Ga 2 O 3 metal-semiconductor field effect transistor structure and shown to be effective in eliminating source leakage. In conclusion, the results presented here show that Mg doping is a promising way to engineer insulating buffer layers for β -Ga 2 O 3 lateral devices grown by PAMBE.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Superconducting (Ba,K)Fe 2 As 2 epitaxial films on single and bicrystal SrTiO 3 substrates

The realization of single crystal and bicrystal films of superconducting materials is of great interest because they allow the investigation of the intragrain performance as well as the understanding of potential limitations in the grain boundary transparency. For many years, the realization of a high-quality (Ba,K)Fe 2 As 2 film has been challenging. Here, the realization of (Ba,K)Fe 2 As 2 epitaxial thin films on single crystal SrTiO 3 (001) and [001]-tilt-type SrTiO 3 bicrystal substrates with high superconducting properties is demonstrated. The epitaxial growth of (Ba,K)Fe 2 As 2 was enabled by implementing an undoped BaFe 2 As 2 buffer layer between the SrTiO 3 substrate and (Ba,K)Fe 2 As 2 film. The film exhibits a high T c of 38.0 K and an extremely high J c of 14.3 MA/cm 2 at 4.2 K. Artificial grain boundaries of (Ba,K)Fe 2 As 2 were also successfully achieved on bicrystals with misorientation angles up to 36.8° by the same preparation methods. The artificial grain boundaries exhibited an identical T c of 38.0 K and an excellent transfer of the grain orientation from the bicrystal substrates with high crystallinity comparable to that of the high-quality Ba(Fe,Co) 2 As 2 films. Furthermore, this enables the investigation of the intrinsic (Ba,K)Fe 2 As 2 grain boundary nature, which will clarify its potential for superconducting applications, like Josephson junctions, wires, and magnets.

(Ba,K)Fe2As2↗
DOE OSTI2025

Epitaxial stabilization and oxygen vacancy control of EuNiO 3 thin films

Rare-earth nickelates exhibit valuable behavior for neuromorphic computing at low temperature: Building blocks for biologically inspired microelectronic neurons like electrically driven insulator–metal transitions (IMTs), negative differential resistance, and self-oscillations have been shown up to 230 K for SmNiO 3 and NdNiO 3 . EuNiO 3 raises the IMT far above room temperature (460 K) but high-quality thin films are challenging to synthesize. Here, we explore the epitaxial stabilization of EuNiO 3 using pulsed laser deposition. X-ray diffraction reciprocal space maps, x-ray absorption spectroscopy, and transmission electron microscopy show that higher growth temperature (800 °C) reduces oxygen vacancy concentrations in EuNiO 3 . Pseudomorphic EuNiO 3 is demonstrated on both SrLaAlO 4 and NdGaO 3 substrates, and LaNiO 3 buffer layers are incorporated to facilitate future vertical device fabrication. In contrast to bulk thermodynamic predictions, the greater oxidation and crystallinity at higher temperature we observe indicates that epitaxial substrates can stabilize EuNiO 3 at O 2 pressures less than 1 atm.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Strain-induced topological transitions in epitaxial films of cadmium arsenide

Strain in epitaxial thin films can have a profound influence on their electronic bands. Here, we investigate the influence of epitaxial strains on the electronic states of (001)-oriented cadmium arsenide (Cd 3 As 2 ) thin films, which are two-dimensional topological insulators. Cd 3 As 2 films were grown coherently on Al 1−x In x Sb buffer layers with varying degrees of lattice mismatch to Cd 3 As 2 , producing in-plane stresses that ranged from compressive to tensile. Using magneto-transport measurements of the Landau levels of the lowest subbands, we show that films under compression remain in the two-dimensional topological insulator state, while a sufficiently large tensile stress induces a transition to a topologically trivial phase. These results qualitatively agree with expectations from theoretical models for these films. At the topological transition, the gap avoids completely closing, and we discuss possible origins.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Synthesis and transport properties of epitaxial Bi (111) films on GaAs (111) substrates

In recent decades, the growth of ultrathin epitaxial bismuth (Bi) films on various substrates has garnered interest due to their unique electronic properties. We report upon the growth and electrical transport properties of epitaxial Bi (111) films in the thickness range of 5–32 nm deposited directly on GaAs (111) substrates, without a buffer layer. The quality of Bi films is found to depend on conditions for substrate treatment using Ar + ion-milling and annealing. Substrates milled at low ion beam currents display poor surface reconstruction after annealing, which hinders the growth of high-quality films. In contrast, substrates milled under optimized conditions led to reconstructed surfaces upon annealing, resulting in epitaxial Bi films with predominantly single-domain orientation. Although epitaxial films formed in both cases, transport measurements indicated significantly higher conductivity for films grown on optimally treated substrates. Measurements at low temperatures suggest that the transport properties are dominated by a surface state with high mobility electrons. Magneto-transport measurements suggest that conductivity and mobility improve progressively with increasing film thickness. For the thinnest 5 nm film, a hole-like state emerges, presumably as the electron-like state is gapped out. These results provide a robust methodology for growing high-quality epitaxial Bi films on GaAs (111) and offer insights into their unique transport properties and our ability to tune them.

Atomic force microscopy↗
DOE OSTI2026

Persistent structural distortion for anticipated improper ferroelectricity in ultrathin h-Lu 1− x Ca x MnO 3 films

Improper ferroelectricity in hexagonal rare-earth manganites (h-RMnO 3 , R = Ho–Lu, Y, Sc) arises from a geometric distortion as the primary order parameter, resilient to depolarizing fields and promising for ultrathin ferroelectric devices. However, the substrate-induced interface clamping effect, which suppresses the geometric distortion in the sub-nanometer regime, has thus far hindered the realization of two-dimensional improper ferroelectrics. This study demonstrates that doping with calcium can enhance ferroelectric structural distortion in h-LuMnO 3 thin films. Compressively strained h-Lu 1−x Ca x MnO 3 (x = 0.1, 0.2, 0.3, 0.4, 0.5) epitaxial thin films were stabilized on sapphire substrates using an h-ScFeO 3 buffer layer. We have found that the interface clamping effect is entirely overcome when the doping concentration reaches x ⩾ 0.2, establishing a potential quasi-2D ferroelectric system with a remarkably high estimated structural transition temperature of larger than 1200 K inferred indirectly from temperature-resolved reflection high-energy electron diffraction. This finding suggests a general strain engineering strategy to enhance improper ferroelectricity in hexagonal manganites.

hexagonal manganites↗