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At least 253 records · Page 14

Linear Dichroism of the Optical Properties of SnS and SnSe Van der Waals Crystals

Abstract Tin monochalcogenides SnS and SnSe, belonging to a family of Van der Waals crystals isoelectronic to black phosphorus, are known as environmentally friendly materials promising for thermoelectric conversion applications. However, they exhibit other desired functionalities, such as intrinsic linear dichroism of the optical and electronic properties originating from strongly anisotropic orthorhombic crystal structures. This property makes them perfect candidates for polarization‐sensitive photodetectors working in near‐infrared spectral range. A comprehensive study of the SnS and SnSe crystals is presented, performed by means of optical spectroscopy and photoemission spectroscopy, supported by ab initio calculations. The studies reveal the high sensitivity of the optical response of both materials to the incident light polarization, which is interpreted in terms of the electronic band dispersion and orbital composition of the electronic bands, dictating the selection rules. From the photoemission investigation the ionization potential, electron affinity and work function are determined, which are parameters crucial for the design of devices based on semiconductor heterostructures.

Chemistry↗

Interfacial charge transfer and interaction in the MXene/TiO 2 heterostructures

Hybrid materials of MXenes [two-dimensional (2D) carbides and nitrides] and transition-metal oxides have shown great promise in electrical energy storage (EES) and 2D heterostructures have been proposed as the next-generation electrode materials to expand the limits of current technology. Here we use first principles density functional theory to investigate the interfacial structure, energetics, and electronic properties of the heterostructures of MXenes (Ti n+1 C n T 2 ; T = terminal groups) and anatase TiO 2 . We find that the greatest work-function differences are between OH-terminated MXene (1.6 eV) and anatase TiO 2 (101) (6.4 eV), resulting in the largest interfacial electron transfer (~0.9e/nm 2 across the interface) from MXene to the TiO 2 layer. This interface also has the strongest adhesion and is further strengthened by hydrogen bond formation. For O–, F–, or mixed O–/F– terminated Ti n+1 C n MXenes, electron transfer is minimal and interfacial adhesion is weak for their heterostructures with TiO 2 . The strong dependence of the interfacial properties of the MXene/TiO 2 heterostructures on the surface chemistry of the MXenes will be useful to tune the heterostructures for EES applications.

2-dimensinal systems↗

Overtraining and exercise motivation: A research prospectus

The problems of exercise overtraining has recently become one of great interest to professionals in the field of human performance assessment. Quite obviously, the ultimate goal of the training process is to improve physical performance. However, excessive training can result in the opposite effect, that is, a performance decline and an impairment in the functional work capacity of the body. Research indicates that both psychological as well as physiological disturbances are quite common in overtrained individuals. For example, psychological changes include increased levels of depression, fatigue, and a lack of motivation. Similarly, impairment of the physiological function of the cardiovascular, metabolic, and endocrine systems also have been found. Some similarities may be found in the psychological and physiological states of crew members exposed to extended space flight and overtrained individuals. Therefore, the possibility exists that the crew members subjected to extended missions in space may develop overstressed or overtrained or both states during their flights. If such states do develop within the crew members, mission performance may be impaired. With these points as a background, the intent is to address potential research directions that NASA may consider viable and of a mutual interest to the researcher. A clear framework by which to begin discussion of research topics is needed; therefore, working definitions of overtraining and exercise motivation are presented. Subsequently, a proposed conceptional model of how exercise overtraining and motivation interact is presented. In support of the proposed model is a brief literature review of relevant areas. Potential research projects are presented and discussed.

Hackney, Anthony C.↗

Internal Architecture of the Common Habitat

The core stage liquid oxygen tank of the Space Launch System can be manufactured as a habitat instead of as a propellant tank, with a common design such that it is equally suitable for use in 0g, 1/6g, 3/8g, 1g, or variable artificial gravity. This Common Habitat can be the central element of a human spaceflight architecture that encompasses the Moon, Mars, and other destinations within the inner solar system. The Common Habitat is specifically used within an alternative architecture study (that is not part of the current NASA baseline) as the core habitation element within a Lunar Basecamp, Mars Basecamp, and the Deep Space Exploration Vehicle. The Common Habitat internal architecture applies a design philosophy to separate crew functions according to deck. The lower deck is reserved for private functions. It includes eight private crew quarters and four waste and hygiene clusters – each with a private waste management compartment, private full body hygiene compartment, and foyer/clothes changing area. The mid deck is primarily allocated to mission-related working functions. It includes an exercise facility, fabrication / maintenance / repair facility, physical science laboratory (physics, geology, and astronomy), and life science laboratory (biology and human research). The mid deck also has four external hatches, clocked one every 90 degrees, centered on the vehicle vertical centerline. Each hatch has a 60-inch tall by 40-inch wide opening with the mid deck floor 16 inches below the bottom lip of the hatch opening. The upper deck is primarily allocated to group or social functions. It includes a large galley, wardroom with projector and display screen, plant growth chambers, bulk stowage, command and control station, medical facility, hygiene compartment, and vehicle subsystems. A Vertical Translation System, based in part on results from a GrabCAD public challenge, enables crew and equipment traverse between habitat decks in 0g, 1/6g, 3/8g, and 1g. A 40-inch by 60-inch vertical translation corridor ensures that anything that can fit through the external hatches can also be moved from deck to deck. The system includes three component systems: a deploying floor to safety barrier system that folds down to become a traversable floor when vertical translation is not in use and deploys to become a safety barrier during vertical translations; a folding ladder that stows in the ceiling when not in use; and an elevator platform that can attach to the ladder for cargo or incapacitated crew member transport. This system is complemented by a Horizontal Translation System, also based in part on the same GrabCAD challenge, provides for horizontal crew translation in microgravity but requires no vehicle reconfiguration for fractional or whole gravity operation. It relies primarily on gecko-inspired grippers, originally developed at Stanford and NASA JPL, attached to footwear to enable crew to emulate walking. Some handrails are also strategically placed throughout the Common Habitat to aid translation in both gravity and microgravity environments.

Common Habitat↗

Atomic-Scale Imaging of Polarization Switching in an (Anti-)Ferroelectric Memory Material: Zirconia (ZrO2)

Direct, atomic-scale visualization of polarization switching in a functional, polycrystalline, binary oxide via in-situ high-resolution transmission electron microscopy (HRTEM) biasing is reported for the first time. Antiferroelectric (AFE) ZrO2 was used as the model system, which is important for commercial DRAMs and as emerging NVMs (through work-function engineering). We observed (1) clear shifting and coalescing of domains within a single grain, and (2) dramatic changes of the atomic arrangements and crystalline phases—both at voltages above the critical voltage measured for AFE switching. Similar synergistic in-situ structural-electrical characterization can pave the way to understand and engineer microscopic mechanisms for retention, fatigue, variability, sub-coercive switching and analog states in ferroelectric and AFE-based memory devices.

Lombardo, Sarah↗

Advanced Rotordynamic Nonlinear Transient Simulation

Advanced rotordynamic nonlinear transient-simulation program, TRANSIM, developed to predict response of high-performance rotating machinery to variety of forcing functions. Works by modal superposition of rotor and casing subsystems. Transient response of system calculated by numerical integration of equations of motion, performed in modal coordinates. Resulting data transformed back into physical coordinates as required to determine user-requested loads and accelerations as function of time. Used to analyze Space Shuttle main engine high-pressure fuel turbopump. TRANSIM written in FORTRAN 77.

Becht, D. G.↗

Practical method for highly accurate large-scale surface calculations

An accurate and efficient film linearized muffin-tin orbital (FLMTO) technique for surface electronic-structure calculations is presented which uses only 60-70 basis functions, as opposed to the 300 functions used in the linear augmented plane-wave method. Calculations for three different (3d and 4d) transition-metal films resulted in high quality results for five-layer slabs of Cu(001), Fe(001), and Ru(001), in addition to good results for the work functions and projected density of states. By retaining the LMTO small basis size, computer time and memory are reduced, making practical the study of systems with a larger number of atoms in the two-dimensional unit cell.

Fernando, G. W.↗

Charge Transfer Properties of Heterostructures Formed by Bi 2 O 2 Se and Transition Metal Dichalcogenide Monolayers

Atomically thin bismuth oxyselenide (Bi 2 O 2 Se) exhibits attractive properties for electronic and optoelectronic applications, such as high charge-carrier mobility and good air stability. Recently, the development of Bi 2 O 2 Se-based heterostructures have attracted enormous interests with promising prospects for diverse device applications. Although the electrical properties of Bi 2 O 2 Se-based heterostructures have been widely studied, the interlayer charge transfer in these heterostructures remains elusive, despite its importance in harnessing their emergent functionalities. Here, a comprehensive experimental investigation on the interlayer charge transfer properties of two heterostructures formed by Bi 2 O 2 Se and representative transition metal dichalcogenides (namely, WS 2 /Bi 2 O 2 Se and MoS 2 /Bi 2 O 2 Se) is reported. In this work, Kelvin probe force microscopy is used to measure the work functions of the samples, which are further employed to establish type-II band alignment of both heterostructures. Photoluminescence quenching is observed in each heterostructure, suggesting high charge transfer efficiency. Time-resolved and layer-selective pump–probe measurements further prove the ultrafast interlayer charge transfer processes and formation of long-lived interlayer excitons. These results establish the feasibility of integrating 2D Bi 2 O 2 Se with other 2D semiconductors to fabricate heterostructures with novel charge transfer properties and provide insight for understanding the performance of optoelectronic devices based on such 2D heterostructures.

36 MATERIALS SCIENCE↗

First Principles Determination of the Potential-of-Zero-Charge in an Alumina-Coated Aluminum/Water Interface Model for Corrosion Applications

The surfaces of most metals immersed in aqueous electrolytes have a several-nanometer-thick oxide/hydroxide surface layer. This gives rise to the existence of both metal|oxide and oxide|liquid electrotlyte interfaces, and makes it challenging to correlate atomic length-scale structures with electrochemical properties such the potential-of-zero-charge (PZC). The PZC has been shown to be correlated the onset potential for pitting corrosion. Here, we conduct large-scale Density Functional Theory and ab initio molecular dynamics to calculate the PZC of a Al(111)| γ -Al 2 O 3 (110)| water double-interface model within the context of aluminum corrosion. By partitioning the multiple interfaces involved into binary components with additive contributions to the overall work function and voltage, we predict the PZC to be -1.53 V vs SHE for this model. Furthermore, we calculate the orbital energy levels of defects like oxygen vacancies in the oxide, which are critical parameters in theories associated with pitting corrosion. We predict that the Fermi level at the PZC lies above the impurity defect levels of the oxygen vacancies, which are therefore uncharged at the PZC. From the PZC estimate, we predict the voltage needed to create oxygen vacancies with net positive charges within a flatband approximation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Be Surface Structures on W(110) and W(211): A DFT Study

Beryllium and Tungsten are promising candidates for use as plasma facing materials (PFMs) in upcoming fusion reactors. Many complex and competing phenomena however complicate the understanding and development of materials that operate in the harsh conditions of the reactor. In particular, redeposition of Be onto the W divertor must be considered due to the expected erosion of the Be first wall under exposure to the plasma. It is known that a build up of Be on W allows for the formation of BeW alloys which can harm the longevity and performance of the fusion divertor. In an effort to understand the interaction of Be with W surfaces, a study of Be structures on W(110) and W(211) as a function of Be coverage has been carried out using Density Functional Theory. We have found that both W surfaces develop monolayers of Be characterized by a densely packed hexagonal structure. Below this monolayer coverage, Be structures are found to have two motifs of coverage, a densely packed hexagonal pattern punctuated by areas of low-density coverage. The structures found here produce work function values and trends in good agreement with experimental measurements.

36 MATERIALS SCIENCE↗

DEVELOPMENT OF PLASMA SIMULATION TOOL FOR THE ACCEL-ERATING CAVITIES

Plasma processing of superconducting radio frequency (SRF) cavities has shown an improvement in accelerating gradient by reducing the radiation due to field emission and multipacting. Plasma processing is a common tech-nique where the free oxygen produced by the plasma breaks down and removes hydrocarbons from surfaces. This increases the work function and reduces the second-ary emission coefficient. The hydrocarbon fragments of H2, CO, CO2, and H2O are removed from the system with the process gas which is flowing through the system. Here, we present COMSOL for the first time to simulate the plasma processing of an SRF cavity. In this work, we use Jefferson Lab's C75 SRF cavities design as our case study. Using simulation, we predict the condition of plasma ignition inside the SRF cavity. The simulation provides information about the optimal rf coupling to the cavity, mode for plasma ignition, choice of gas concen-tration, power, and pressure.

Senevirathne, I.↗

Stability-limiting heterointerfaces of perovskite photovoltaics

Optoelectronic devices consist of heterointerfaces formed between dissimilar semiconducting materials. The relative energy level alignment between contacting semiconductors determinately affects the heterointerface charge injection and extraction dynamics. For perovskite solar cells (PSCs), the heterointerface between the top perovskite surface and a charge-transporting material (CTM) is often treated for defect passivation to improve PSC stability and performance. However, such surface treatments could also affect the heterointerface energetics. Here we show that surface treatments may induce a negative work function shift (i.e. more n-type), which activates halide migration to aggravate PSC instability. Therefore, despite the beneficial effects of surface passivation, this detrimental side effect limits the maximum stability improvement attainable for PSCs treated in these ways. Furthermore, this trade-off between the beneficial and detrimental effects should guide further work on improving PSC stability via surface treatments.

14 SOLAR ENERGY↗

Strong Fermi-level pinning at metal contacts to halide perovskites

The performance of halide perovskite-based electronic and optoelectronic devices is often related to interfacial charge transport. To shed light on the underlying physical and chemical properties of CH 3 NH 3 PbI 3 (MAPbI 3 ) in direct contact with common electrodes Al, Ti, Cr, Ag, and Au, the evolution of interfacial properties and Fermi level pinning is systematically studied. Given a unique experimental facility, pristine interfaces without any exposure to ambient air were prepared. We observe aggregation of substantial amounts of metallic lead (Pb 0 ) at the metal/MAPbI 3 interface, resulting from the interfacial reaction between the deposited metal and iodine ions from MAPbI 3 . It is found that the Schottky barrier height at the metal/MAPbI 3 interface is independent of the metal work function due to strong Fermi level pinning, possibly due to the metallic Pb 0 aggregates, which act as interfacial trap sites. The charge neutrality level of MAPbI 3 is consistent with the energy level of Pb 0 -related defects, indicating that Pb 0 interfacial trap states can be nonradiative recombination sites. Here this work underlines that control of chemical bonding at interfaces is a key factor for designing future halide perovskite-based devices.

36 MATERIALS SCIENCE↗

Facile Fabrication of Self‐Assembly Functionalized Polythiophene Hole Transporting Layer for High Performance Perovskite Solar Cells

Abstract Crystallinity and crystal orientation have a predominant impact on a materials’ semiconducting properties, thus it is essential to manipulate the microstructure arrangements for desired semiconducting device performance. Here, ultra‐uniform hole‐transporting material (HTM) by self‐assembling COOH‐functionalized P3HT (P3HT‐COOH) is fabricated, on which near single crystal quality perovskite thin film can be grown. In particular, the self‐assembly approach facilitates the P3HT‐COOH molecules to form an ordered and homogeneous monolayer on top of the indium tin oxide (ITO) electrode facilitate the perovskite crystalline film growth with high quality and preferred orientations. After detailed spectroscopy and device characterizations, it is found that the carboxylic acid anchoring groups can down‐shift the work function and passivate the ITO surface, retarding the interface carrier recombination. As a result, the device made with the self‐assembled HTM show high open‐circuit voltage over 1.10 V and extend the lifetime over 4,300 h when storing at 30% relative humidity. Moreover, the cell works efficiently under much reduced light power, making it useful as power source under dim‐light conditions. The demonstration suggests a new facile way of fabricating monolayer HTM for high efficiency perovskite devices, as well as the interconnecting layer needed for tandem cell.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

The working principle of hybrid perovskite gamma-ray photon counter

Gamma-ray spectroscopy that quantifies the gamma-ray energies is a critical technology widely needed in astrophysics, nuclear material detection and medical treatment. The key is to precisely count gamma-ray photons using sensitive detectors. In this paper, we investigate the operational principles of chlorine-doped methylammonium lead tribromide (MAPbBr 3-x Cl x ) perovskite single crystal detectors that can efficiently count gamma-ray photon events with electrical pulses. Specifically, we find the main dark current originates from the thermally activated electron injection from the impurities, and using high work function contacts can block out the dark noise thus allows for efficient pulse collection at higher electrical fields ~500 V/cm. As a result, we observe strong electrical pulses when exposing the detector under radioactive sources emitting gamma-ray photons at various energies. Our results also reveal the fundamental issues that prevent the reliable observation of photo-electric peak. This work suggest pathway towards energy resolved gamma-ray spectroscopy using perovskite crystal detectors.

36 MATERIALS SCIENCE↗

IN SITU PLASMA PROCESSING OF SUPERCONDUCTING CAVITIES AT JLAB, 2023 UPDATE

Jefferson Lab has an ongoing R&D program in plasma processing which just completed a round of production processing in the CEBAF accelerator. Plasma processing is a common technique for removing hydrocarbons from surfaces, which increases the work function and reduces the secondary emission coefficient. The initial focus of the effort was processing C100 cavities by injecting RF power into the higher order mode (HOM) coupler ports. Results from processing cryomodules in the CEBAF accelerator as well as vertical test results will be present-ed. The goal of in-situ processing is to improve the operational gradients and the energy margin of the linacs. This work will describe the systems and methods used at JLAB for processing cavities using an argon-oxygen gas mixture as well as a helium-oxygen gas mixture. Before and after plasma processing results will also be presented.

Powers, Thomas↗

In Situ Plasma Processing of Superconducting Cavities at JLab

Jefferson Lab has an ongoing R&D program in plasma processing which is close to going into production pro-cessing in the CEBAF accelerator. Plasma processing is a common technique for removing hydrocarbons from surfaces, which increases the work function and reduces the secondary emission coefficient[1]. The initial focus of the effort is processing C100 cavities by injecting RF power into the HOM coupler ports. The goal will be to improve the operational gradients and the energy margin of the CEBAF linacs by processing cryomodules in situ. Results from processing cryomodule in the cryomodule test bunker as well as vertical test results will be present-ed. This work will describe the systems and methods used at JLAB for processing cavities using an argon oxygen gas mixture. Before and after plasma processing results will also be presented.

Powers, T.↗

Plasma Processing of SRF Cavities at Jefferson Lab

Jefferson Lab has an ongoing R&D program in plasma processing which is close to going into production pro-cessing in the CEBAF accelerator. Plasma processing is a common technique for removing hydrocarbons from surfaces, which increases the work function and reduces the secondary emission coefficient [1]. The initial focus of the effort is processing C100 cavities by injecting RF power into the HOM coupler ports. The goal will be to improve the operational gradients and the energy margin of the CEBAF linacs by processing cryomodules in situ. Results from processing a cryomodule in the cryomodule test bunker as well as cavity vertical test results will be presented. This work describes the systems and methods used at JLAB for processing cavities using an ar-gon/oxygen gas mixture.

Powers, T.↗