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All sourcesNASA NTRSDOE OSTI
NASA NTRS1992

A vacuum (10(exp -9) Torr) friction apparatus for determining friction and endurance life of MoSx films

The first part of this paper describes an ultrahigh vacuum friction apparatus (tribometer). The tribometer can be used in a ball-on-disk configuration and is specifically designed to measure the friction and endurance life of solid lubricating films such as MoS(x) in vacuum at a pressure of 10 exp -7 Pa. The sliding mode is typically unidirectional at a constant rotating speed. The second part of this paper presents some representative friction and endurance life data for magnetron sputtered MoS(x) films (110 nm thick) deposited on sputter-cleaned 440 C stainless-steel disk substrates, which were slid against a 6-mm-diameter 440 C stainless-steel bearing ball. All experiments were conducted with loads of 0.49 to 3.6 N (average Hertzian contact pressure, 0.33 to 0.69 GPa), at a constant rotating speed of 120 rpm (sliding velocity ranging from 31 to 107 mm/s due to the range of wear track radii involved in the experiments), in a vacuum of 7 x 10 exp -7 Pa and at room temperature. The results indicate that there are similarities in friction behavior of MoS(x) films overs their life cycles regardless of load applied. The coefficient of friction (mu) decreases as load W increases according to mu = kW exp -1/3. The endurance life E of MoS(x) films decreases as the load W increases according to E = KW exp -1.4 for the load range. The load- (or contract-pressure-) dependent endurance life allows us to reduce the time for wear experiments and to accelerate endurance life testing of MoS(x) films. For the magnetron-sputtered MoS(x) films deposited on 440 C stainless-steel disks: the specific wear rate normalized to the load and the number of revolutions was 3 x 10 exp -8 mm exp 3/N-revolution; the specific wear rate normalized to the load and the total sliding distance was 8 x 10 exp -7 mm exp 3/N-m; and the nondimensional wear coefficient of was approximately 5 x 10 exp -6. The values are almost independent of load in the range 0.49 to 3.6 N (average Hertzian contact pressures of 0.33 to 0.69 GPa).

Miyoshi, Kazuhisa↗
DOE OSTI2020

Comparison Study of Upper Subcritical Limits Derived Using Sensitivity/Uncertainty Tools Case Studies of Benchmarks and Applications

Neutron transport methods used to establish subcriticality require validation by comparison to critical experiments considered to be benchmarks. Whisper is a sensitivity/uncertainty analysis tool developed to assist with the task of validation in nuclear criticality safety. Details on the Whisper methodology can be found in References 1-3 on the MCNP ® reference collection website at https://mcnp.lanl.gov. Whisper-1.0 was originally developed in 2014 and used to assist with nuclear criticality safety validation at Los Alamos National Laboratory. Whisper was upgraded in 2016 to Whisper-1.1 and prepared for release with MCNP6.2. Whisper contains a library of over 1100 critical experiment benchmarks and quantifies neutronic similarity of an application to benchmarks in the library. Using highest similarity benchmarks, Whisper computes a calculational margin (CM) encompassing of the worst-case bias and bias uncertainty at a 99% confidence level for each application. In addition, portions of the margin of subcriticality (MOS) for nuclear data uncertainty and potential code errors are computed. The baseline upper subcritical limit (USL) computed by Whisper is comprised of the CM, MOS nuclear data , and MOS code errors . The Whisper baseline USL is absent a portion of the MOS due to the area of application, which is applied based upon judgment by the criticality safety analyst. An objective of this paper is to present the baseline USL, CM and portions of the MOS as computed by Whisper for comparison with similar sensitivity/uncertainty tools, such as those used by IRSN and ORNL. The initial comparison involves four critical experiment benchmarks: HEU-MET-FAST-013-001, HEU-SOLTHERM-001-008, PU-MET-FAST-022-001, AND PU-SOL-THERM-001-001, which have been: 1. modeled independently by LANL, IRSN, and ORNL based upon information provided in the ICSBEP Handbook, 2. are common in S/U libraries for LANL, IRSN, and ORNL, 3. span a range of energy spectrum and fissile material, and 4. taken as applications for the purposes of this study and therefore excluded from use as a benchmark for calculating the upper subcritical limit. Results presented in this paper have been computed using covariance data for all isotopes in ENDF/BVII.0 using a 44-group energy structure. Benchmarks in the Whisper library were run in MCNP6.2 using 100,000 neutrons per cycle, skipping 100 cycles for 500 active cycles. Reference 10 also compares the results for baseline USL with an order of magnitude greater neutrons, using the same total number of cycles with 1,000,000 neutrons per cycle. Subsequent to the results presented in Reference 10 changes were made to the benchmark library, as discussed in Reference 11. Newer results using the revised benchmark library are presented herein.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Comparison Study of Upper Subcritical Limits Derived Using Sensitivity/Uncertainty Tools: Case Studies of U233-SOL-THERM-001-001, MIX-COMP-THERM-001-001, IEU-MET-FAST-002-001, LEU-COMP-THERM-001-001, LEU-SOL-THERM-004-001

Neutron transport methods used to establish subcriticality require validation by comparison to critical experiments considered to be benchmarks. Whisper is a sensitivity/uncertainty analysis tool developed to assist with the task of validation in nuclear criticality safety. Details on the Whisper methodology can be found in References 1-3 on the MCNP® reference collection website at https://mcnp.lanl.gov. Whisper-1.0 was originally developed in 2014 and used to assist with nuclear criticality safety validation at Los Alamos National Laboratory. Whisper was upgraded in 2016 to Whisper-1.1 and prepared for release with MCNP6.2 [References 3-5]. Whisper contains a library of over 1100 critical experiment benchmarks and quantifies neutronic similarity of an application to benchmarks in the library. Using highest similarity benchmarks, Whisper computes a calculational margin (CM) encompassing of the worst-case bias and bias uncertainty at a 99% confidence level for each application. In addition, portions of the margin of subcriticality (MOS) for nuclear data uncertainty and potential code errors are computed. The baseline upper subcritical limit (USL) computed by Whisper is comprised of the CM, MOS nuclear data , and MOS code errors . The Whisper baseline USL is absent a portion of the MOS due to the area of application, which is applied based upon judgment by the criticality safety analyst. An objective of this paper is to present the baseline USL, CM and portions of the MOS as computed by Whisper for comparison with similar sensitivity/uncertainty tools, such as those used by IRSN and ORNL. An initial comparison involved four critical experiment benchmarks: HEU-MET-FAST-013-001, HEU-SOLTHERM-001-008, PU-MET-FAST-022-001, AND PU-SOL-THERM-001-001, which have been documented in References 10-13. This study extends the comparison to include cases U233-SOL-THERM-001-001, MIX-COMP-THERM-001-001, IEU-MET-FAST-002-001, LEU-COMP-THERM-001-001, LEU-SOL-THERM- 004-001.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Magnetic Switching in Monolayer 2D Diluted Magnetic Semiconductors via Spin‐to‐Spin Conversion

Abstract The integration of 2D van der Waals (vdW) magnets with topological insulators or heavy metals holds great potential for realizing next‐generation spintronic memory devices. However, achieving high‐efficiency spin–orbit torque (SOT) switching of monolayer vdW magnets at room temperature poses a significant challenge, particularly without an external magnetic field. Here, it is shown field‐free, deterministic, and nonvolatile SOT switching of perpendicular magnetization in the monolayer, diluted magnetic semiconductor (DMS), Fe‐doped MoS 2 (Fe:MoS 2 ) at up to 380 K with a current density of ≈7 × 10 4 A cm −2 . The in situ doping of Fe into monolayer MoS 2 via chemical vapor deposition and the geometry‐induced strain in the crystal break the rotational switching symmetry in Fe:MoS 2 , promoting field‐free SOT switching by generating out‐of‐plane spins via spin‐to‐spin conversion. An apparent anomalous Hall effect (AHE) loop shift at a zero in‐plane magnetic field verifies the existence of z spins in Fe:MoS 2 , inducing an antidamping‐like torque that facilitates field‐free SOT switching. This field‐free SOT application using a 2D ferromagnetic monolayer provides a new pathway for developing highly power‐efficient spintronic memory devices.

Chen, Siwei [Department of Mechanical Engineering ↗
DOE OSTI2023

The Atomic Drill Bit: Precision Controlled Atomic Fabrication of 2D Materials

The ability to deterministically fabricate nanoscale architectures with atomic precision is the central goal of nanotechnology, whereby highly localized changes in the atomic structure can be exploited to control device properties at their fundamental physical limit. Here, an automated, feedback-controlled atomic fabrication method is reported and the formation of 1D–2D heterostructures in MoS 2 is demonstrated through selective transformations along specific crystallographic orientations. The atomic-scale probe of an aberration-corrected scanning transmission electron microscope (STEM) is used, and the shape and symmetry of the scan pathway relative to the sample orientation are controlled. The focused and shaped electron beam is used to reliably create Mo 6 S 6 nanowire (MoS-NW) terminated metallic-semiconductor 1D–2D edge structures within a pristine MoS 2 monolayer with atomic precision. From these results, it is found that a triangular beam path aligned along the zig-zag sulfur terminated (ZZS) direction forms stable MoS-NW edge structures with the highest degree of fidelity without resulting in disordering of the surrounding MoS 2 monolayer. Density functional theory (DFT) calculations and ab initio molecular dynamic simulations (AIMD) are used to calculate the energetic barriers for the most stable atomic edge structures and atomic transformation pathways. These discoveries provide an automated method to improve understanding of atomic-scale transformations while opening a pathway toward more precise atomic-scale engineering of materials.

2D materials↗
DOE OSTI2023

Molybdenum Disulfide Nanoribbons with Enhanced Edge Nonlinear Response and Photoresponsivity

MoS 2 nanoribbons have attracted increased interest due to their properties, which can be tailored by tuning their dimensions. Herein, the growth of MoS 2 nanoribbons and triangular crystals formed by the reaction between films of MoOx (2 2 nanoribbons arising from distinct contributions from the single–layer edges and multilayer core. Nanoscale imaging reveals a blue-shifted exciton emission of the monolayer edge compared to the isolated MoS 2 monolayers due to built-in local strain and disorder. We further report on an ultrasensitive photodetector made of a single MoS 2 nanoribbon with a responsivity of 8.72 × 10 2 A W –1 at 532 nm, among the highest reported up-to-date for single-nanoribbon photodetectors. These findings can inspire the design of MoS 2 semiconductors with tunable geometries for efficient optoelectronic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Ultra‐Steep Slope Impact Ionization Transistors Based on Graphene/InAs Heterostructures

With the continued scaling of transistors, there is a growing trend for developing steep slope transistors with subthreshold swing (SS) below Boltzmann limitation ( k T/ q ). To this end, impact ionization metal oxide semiconductor (I‐MOS) transistors are attractive for a unique combination of high ON‐state current density, small hysteresis, and ultra‐steep SS slope. However, the performance of I‐MOS is generally limited by the relatively thick depletion region and large operation voltage required for the activation of impact ionization (typically >5 V). Herein, a high‐performance I‐MOS is constructed by van der Waals integrating single‐crystal InAs film with graphene. Due to the low bandgap of InAs as well as the semi‐metallic nature of graphene, the InAs/graphene I‐MOS demonstrates a low operation voltage of 1.5 V, high ON‐state current of 230 μA μm −1 , steep SS <0.6 mV dec −1 , and large ON–OFF ratio >10 6 at temperature below 200 K. Furthermore, a negative transconductance and steep current oscillation is observed in the subthreshold regime, and a device working mechanism is proposed for this novel phenomenon. This study not only pushes the performance limit of I‐MOS but also defines a general pathway to van der Waals heterostructures between conventional III–V compound semiconductors and novel 2D materials for unconventional device functions.

Liu, Yuan↗
DOE OSTI2022

Two-Dimensional Mechanics of Atomically Thin Solids on Water

Movement of a three-dimensional solid at an air–water interface is strongly influenced by the extrinsic interactions between the solid and the water. The finite thickness and volume of a moving solid causes capillary interactions and water-induced drag. In this Letter, we report the fabrication and dynamical imaging of freely floating MoS 2 solids on water, which minimizes such extrinsic effects. For this, we delaminate a synthesized wafer-scale monolayer MoS 2 onto a water surface, which shows negligible height difference across water and MoS 2 . Subsequently patterning by a laser generates arbitrarily shaped MoS 2 with negligible in-plane strain. We introduce photoswitchable surfactants to exert a lateral force to floating MoS 2 with a spatiotemporal control. Using this platform, we demonstrate a variety of two-dimensional mechanical systems that show reversible shape changes. Our experiment provides a versatile approach for designing and controlling a large array of atomically thin solids on water for intrinsically two-dimensional dynamics and mechanics.

2D materials↗
DOE OSTI2021

Single Nanoflake Photoelectrochemistry Reveals Intrananoflake Doping Heterogeneity That Explains Ensemble-Level Photoelectrochemical Behavior

Transition metal dichalcogenide (TMD) nanoflake thin films are attractive electrode materials for photoelectrochemical (PEC) solar energy conversion and sensing applications, but their photocurrent quantum yields are generally lower than those of bulk TMD electrodes. The poor PEC performance has been primarily attributed to enhanced charge carrier recombination at exposed defect and edge sites introduced by the exfoliation process. Here, a single nanoflake PEC approach reveals how an alternative effect, doping heterogeneity, limits ensemble-level PEC performance. Photocurrent mapping and local photocurrent–potential (i–E) measurements of MoS 2 nanoflakes exfoliated from naturally occurring bulk crystals revealed the presence of n- and p-type domains within the same nanoflake. Interestingly, the n- and p-type domains in the natural MoS 2 nanoflakes were equally efficient for iodide oxidation and tri-iodide reduction (IQE values exceed 80%). At the single domain-level, the natural MoS 2 nanoflakes were nearly as efficient as nanoflakes exfoliated from synthetic n-type MoS 2 crystals. Single domain-level i–E measurements explain why natural MoS 2 nanoflakes exhibit an n-type to p-type photocurrent switching effect in ensemble-level measurements: the n- and p-type diode currents from individual domains oppose each other upon illuminating the entire nanoflake, resulting in zero photocurrent at the switching potential. Furthermore, the doping heterogeneity effect is likely due to nonideal stoichiometry, where p-type domains are S-rich according to XPS measurements. Although this doping heterogeneity effect limits photoanode or photocathode performance, these findings open the possibility to synthesize efficient TMD nanoflake photocatalysts with well-defined lateral p- and n-type domains for enhanced charge separation.

14 SOLAR ENERGY↗
DOE OSTI2021

Direct Optoelectronic Imaging of 2D Semiconductor–3D Metal Buried Interfaces

The semiconductor-metal junction is one of the most critical factors for high performance electronic devices. In two-dimensional (2D) semiconductor devices, minimizing voltage drop at this junction is of particularly challenging and important. Despite numerous studies on contact resistance in 2D semiconductors, the exact nature of the buried interface under a 3D metal remains elusive and unclear. Herein, we report the direct observation of 2D semiconductor-metal buried interface using recently developed metal-assisted transfer technique to expose the buried interface which is then directly investigated using scanning probe techniques. We characterize the spatially varying electronic and optical properties of this buried interface with < 20 nm resolution. To be specific, potential, conductance and photoluminescence at the buried metal/MoS 2 interface are correlated under variety of metal deposition conditions as well as type of metal contacts. We observe that direct evaporation of Au on MoS 2 induces large strain of ~5% in the MoS 2 which coupled with charge transfer leads to degenerate doping of the MoS 2 underneath the contact. These factors lead to improvement of contact resistance to record values of 138 kΩ μm measured using local conductance probes. This approach was adopted to investigate MoS 2 -In/Au alloy interface, which records lowest contact resistance of 63 kΩ μm. Overall, our results highlight that the MoS 2 /Metal interface is very sensitive to method of contact making and provides a universal strategy to characterize buried contact interfaces involving 2D semiconductors.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2026

Interfacial Charge Transfer in Lead Sulfide/Cadmium Sulfide Quantum Dot–Monolayer Molybdenum Disulfide Heterostructures

We investigate the ultrafast interfacial charge transfer dynamics in mixed-dimensional PbS/CdS quantum dot (QD)–monolayer MoS 2 heterostructures exhibiting a type-II band alignment. These 0D–2D heterostructures were assembled using oleic acid-capped PbS/CdS QDs with systematically varied core sizes deposited onto molecular beam epitaxy-grown monolayer MoS 2 . Steady-state and time-resolved optical spectroscopies revealed pronounced bidirectional charge transfer between the 0D and 2D components, involving both electron and hole exchange across the interface. The quenching of the monolayer MoS 2 A-exciton bleach and the modifications of its decay dynamics provide direct evidence for efficient hole transfer from photoexcited MoS 2 into the PbS QD core. Concurrently, attenuation of the QD ground-state bleach and the emergence of ultrafast decay components confirmed electron transfer from photoexcited QDs to monolayer MoS 2 . Both hole and electron transfer processes are dependent on the QD core size, with smaller cores enabling faster transfer rates and higher efficiencies due to enhanced band offsets and interfacial coupling. The complementary insights gained from transient absorption and time-resolved photoluminescence measurements clarify the mechanisms governing interfacial carrier exchange and highlight the importance of both hole and electron transfer as key components in the functioning of such 0D–2D heterostructures. This study underscores the potential of 0D–2D semiconductor heterostructures for advanced optoelectronic and light-energy conversion applications.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Substrate-Directed Dimensional and Phase Control of Peptide Assemblies on Two-Dimensional van der Waals Materials

Understanding and controlling biomolecular self-assembly on van der Waals (vdW) materials has the potential to advance hybrid bioelectronic devices by enabling precise tuning of the interface and modulation of the resulting electronic properties of the biomolecule-vdW heterostructure. However, how surface properties of vdW materials direct biomolecule assembly remains poorly understood. To fill this knowledge gap, we investigated the assembly of a peptide known to assemble into two-dimensional (2D) crystalline films on MoS 2 on three representative vdW surfaces: WS 2 , MoS 2 , and highly oriented pyrolytic graphite (HOPG). Using in situ atomic force microscopy (AFM), we find that assembly is substrate-dependent, resulting in multilayers on WS 2 , monolayers on MoS 2 , and multiple coexisting phases on HOPG. WS 2 exhibits a higher negative charge, strong long-range electrostatic interactions, and extensive hydration layering that may promote multilayer stacking. In contrast, MoS 2 has stronger short-range interactions with the peptides but much weaker long-range interactions and hydration structure, which may favor monolayer formation. Molecular dynamics simulations predict a corresponding switch from monolayer to multilayer aggregates of the adsorbed monomers, reflected in their relative mobilities. On hydrophobic HOPG, the peptides bind most strongly and remain as monomers with high surface mobility. The peptide dimers comprising the basic unit of the crystals are more compact on HOPG, which has a smaller lattice constant than WS 2 or MoS 2 , suggesting strain contributes to stabilizing multiple phases. Our results provide mechanistic insights into how surface charge and hydration structure, and the lattice structure of the substrates governs peptide assembly on vdW materials, offering a framework to rationally control the 2D peptide-vdW heterostructures.

Molecular dynamics simulations↗
DOE OSTI2020

Enabling room temperature ferromagnetism in monolayer MoS2 via in situ iron-doping

Abstract Two-dimensional semiconductors, including transition metal dichalcogenides, are of interest in electronics and photonics but remain nonmagnetic in their intrinsic form. Previous efforts to form two-dimensional dilute magnetic semiconductors utilized extrinsic doping techniques or bulk crystal growth, detrimentally affecting uniformity, scalability, or Curie temperature. Here, we demonstrate an in situ substitutional doping of Fe atoms into MoS 2 monolayers in the chemical vapor deposition growth. The iron atoms substitute molybdenum sites in MoS 2 crystals, as confirmed by transmission electron microscopy and Raman signatures. We uncover an Fe-related spectral transition of Fe:MoS 2 monolayers that appears at 2.28 eV above the pristine bandgap and displays pronounced ferromagnetic hysteresis. The microscopic origin is further corroborated by density functional theory calculations of dipole-allowed transitions in Fe:MoS 2 . Using spatially integrating magnetization measurements and spatially resolving nitrogen-vacancy center magnetometry, we show that Fe:MoS 2 monolayers remain magnetized even at ambient conditions, manifesting ferromagnetism at room temperature.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves

Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid interfaces. Their characteristics depend on the elastic properties of the solid. Combining transmission electron microscopy (TEM) experiments with molecular dynamics (MD) simulations, we probe atomic environments around intrinsic defects that generate SAWs in vertically stacked two-dimensional (2D) bilayers of MoS 2 . Our joint experimental-simulation study provides insights into SAW-induced structural and dynamical changes and thermomechanical responses of MoS 2 bilayers. Using MD simulations, we compute mechanical properties from the SAW velocity and thermal conductivity from thermal diffusion of SAWs. The results for Young’s modulus and thermal conductivity of an MoS 2 monolayer are in good agreement with experiments. The presence of defects, such as nanopores which generate SAWs, reduces the thermal conductivity of 2D-MoS 2 by an order of magnitude. We also observe dramatic changes in moiré patterns, phonon focusing, and cuspidal structures on 2D-MoS 2 layers.

36 MATERIALS SCIENCE↗
NASA NTRS1991

Design of mission operations systems for scientific remote sensing

The present work describes the mission operations system (MOS) design process for remote-sensing missions. A MOS is defined as the system required to perform, monitor, and control an operation, encompassing personnel, hardware, software and/or documentation. Attention is given to telecommunications and remote-sensing instrumentation, MOS definition program phases and reviews, and MOS organization, management, and staffing. Also treated are the uplink and downlink processes, anomalies and contingency plans, the illustrative case of the MOS for the Magellan radar sensing mission, and a projection of future MOSs incorporating AI.

Wall, Stephen D.↗
NASA NTRS2006

Spitzer Pre Launch Mission Operations System - The Road to Launch

Spitzer Space Telescope was launched on 25 August 2003 into an Earth-trailing solar orbit to acquire infrared observations from space. Development of the Mission Operations System (MOS) portion prior to launch was very different from planetary missions from the stand point that the MOS teams and Ground Data System had to be ready to support all aspects of the mission at launch (i.e., no cruise period for finalizing the implementation). For Spitzer, all mission-critical events post launch happen in hours or days rather than months or years, as is traditional with deep space missions. At the end of 2000 the Project was dealt a major blow when the Mission Operations System (MOS) had an unsuccessful Critical Design Review (CDR). The project made major changes at the beginning of 2001 in an effort to get the MOS (and Project) back on track. The result for the Spitzer Space Telescope was a successful launch of the observatory followed by an extremely successful In Orbit Checkout (IOC) and operations phase. This paper describes how the project was able to recover the MOS to a successful Delta (CDR) by mid 2001, and what changes in philosophies, experiences, and lessons learned followed. It describes how projects must invest early or else invest heavily later in the development phase to achieve a successful operations phase.

observatory↗
DOE OSTI2021

High-resolution radiation detection using Ni/SiO 2 /n-4H-SiC vertical metal-oxide-semiconductor capacitor

In this article, we demonstrate the radiation detection performance of vertical metal-oxide-semiconductor (MOS) capacitors fabricated on 20 μm thick n-4H-SiC epitaxial layers with the highest energy resolution ever reported. The 100 nm SiO2 layer was achieved on the Si face of n-4H-SiC epilayers using dry oxidation in air. The Ni/SiO2/n-4H-SiC MOS detectors not only demonstrated an excellent energy resolution of 0.42% (ΔE/E 100) for 5.48 MeV alpha particles but also caused a lower enhancement in the electronic noise components of the spectrometer compared with that observed for the best high-resolution Schottky barrier detectors. The MOS detectors also exhibited a high charge collection efficiency (CCE) of 96% at the optimized operating bias despite the presence of the oxide layer. A drift-diffusion model applied to the CCE vs gate bias voltage data revealed a minority (hole) carrier diffusion length of 24 μm. Capacitance mode deep level transient spectroscopy (C-DLTS) scans in the temperature range 84–800 K were carried out to identify the resolution limiting electrically active defects. Interestingly, the C-DLTS spectra revealed both positive and negative peaks, indicating the simultaneous presence of electron (majority) and hole (minority) trap centers. It has been inferred that at the steady-state bias for the C-DLTS measurement, the MOS detector operates in the inversion mode at certain device temperatures, causing holes to populate the minority trap centers and, hence, manifests minority carrier peaks as well.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Structurally Driven Environmental Degradation of Friction in MoS2 Films

Abstract We report an investigation of the friction mechanisms of MoS 2 thin films under changing environments and contact conditions using a variety of computational and experimental techniques. Molecular dynamics simulations were used to study the effects of water and molecular oxygen on friction and bonding of MoS 2 lamellae during initial sliding. Characterization via photoelectron emission microscopy (PEEM) and Kelvin probe force microscopy (KPFM) were used to determine work function changes in shear modified material within the top few nanometers of MoS 2 wear scars. The work function was shown to change with contact conditions and environment, and shown by density functional theory (DFT) calculations and literature reports to be correlated with lamellae size and thickness of the basally oriented surface layer. Results from nanoscale simulations and macroscale experiments suggest that the evolution of the friction behavior of MoS 2 is linked primarily to the formation or inhibition of a basally oriented, molecularly thin surface film with long-range order.

Curry, John F.↗