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At least 721 records · Page 40
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

The Predominance of Hydrogen Evolution on Transition Metal Sulfides and Phosphides under CO 2 Reduction Conditions: An Experimental and Theoretical Study

Here, a combination of experiment and theory has been used to understand the relationship between the hydrogen evolution reaction (HER) and CO 2 reduction (CO 2 R) on transition metal phosphide and transition metal sulfide catalysts. Although multifunctional active sites in these materials could potentially improve their CO 2 R activity relative to pure transition metal electrocatalysts, under aqueous testing conditions, these materials showed a high selectivity for the HER relative to CO 2 R. Computational results supported these findings, indicating that a limitation of the metal phosphide catalysts is that the HER is favored thermodynamically over CO 2 R. On Ni-MoS2, a limitation is the kinetic barrier for the proton–electron transfer to *CO. These theoretical and experimental results demonstrate that selective CO 2 R requires electrocatalysts that possess both favorable thermodynamic pathways and surmountable kinetic barriers.

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

Mapping 1D Confined Electromagnetic Edge States in 2D Monolayer Semiconducting MoS 2 Using 4D-STEM

Here, four-dimensional (4D) scanning transmission electron microscopy is used to study the electric fields at the edges of 2D semiconducting monolayer MoS2. Sub-nanometer 1D features in the 2D electric field maps are observed at the outermost region along zigzag edges and also along nanowire MoS-terminated MoS 2 edges. Atomic-scale oscillations are detected in the magnitude of the 1D electromagnetic edge state, with spatial variations that depend on the specific periodic edge reconstructions. Electric field reconstructions, along with integrated differential phase contrast reconstructions, reveal the presence of low Z number atoms terminating many of the uniform edges, which are difficult to detect by annular dark field scanning transmission electron microscopy due to its limited dynamic range. Density functional theory calculations support the formation of periodic 1D edge states and also show that enhancement of the electric field magnitude can occur for some edge terminations. The experimentally observed electric fields at the edges are attributed to the absence of an opposing electric field from a nearest neighbor atom when the electron beam propagates through the 2D monolayer and interacts. These results show the potential of 4D-STEM to map the atomic scale structure and fluctuations of electric fields around edge atoms with different bonding states than bulk atoms in 2D materials, beyond conventional imaging.

2D materials↗
DOE OSTI2023

Layered Semiconductor Cr 0.32 Ga 0.68 Te 2.33 with Concurrent Broken Inversion Symmetry and Ferromagnetism: A Bulk Ferrovalley Material Candidate

The valleytronic state found in group-VI transition-metal dichalcogenides such as MoS2 has attracted immense interest since its valley degree of freedom could be used as an information carrier. However, valleytronic applications require spontaneous valley polarization. Such an electronic state is predicted to be accessible in a new ferroic family of materials, i.e., ferrovalley materials, which features the coexistence of spontaneous spin and valley polarization. Although many atomic monolayer materials with hexagonal lattices have been predicted to be ferrovalley materials, no bulk ferrovalley material candidates have been reported or proposed. Here, in this work, we show that a new non-centrosymmetric van der Waals (vdW) semiconductor Cr 0.32 Ga 0.68 Te 2.33 , with intrinsic ferromagnetism, is a possible candidate for bulk ferrovalley material. This material exhibits several remarkable characteristics: (i) it forms a natural heterostructure between vdW gaps, a quasi-two-dimensional (2D) semiconducting Te layer with a honeycomb lattice stacked on the 2D ferromagnetic slab comprised of the (Cr, Ga)-Te layers, and (ii) the 2D Te honeycomb lattice yields a valley-like electronic structure near the Fermi level, which, in combination with inversion symmetry breaking, ferromagnetism, and strong spin-orbit coupling contributed by heavy Te element, creates a possible bulk spin-valley locked electronic state with valley polarization as suggested by our DFT calculations. Further, this material can also be easily exfoliated to 2D atomically thin layers. Therefore, this material offers a unique platform to explore the physics of valleytronic states with spontaneous spin and valley polarization in both bulk and 2D atomic crystals.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Activating MoS 2 for pH-Universal Hydrogen Evolution Catalysis

MoS 2 presents a promising catalyst for the hydrogen evolution reaction (HER) in water splitting, but its worse catalytic performance in neutral and alkaline media than in acidic environment may be problematic for practical application. This is because the other half reaction of water splitting, i.e., oxygen evolution reaction, often needs to be implemented in alkaline environment. Here we demonstrate a universal strategy that may be used to significantly improve the HER catalysis of MoS 2 in all kinds of environments from acidic to alkaline, proton intercalation. Protons may be enabled to intercalate between monolayer MoS 2 and underlying substrates or in the interlayer space of thicker MoS 2 by two processes: electrochemically polarizing MoS 2 at negative potentials (vs RHE) in acidic media or immersing MoS2 into certain acid solutions like TFSI. The improvement in catalytic performance is due to the activity enhancement of the active sites in MoS 2 by the intercalated protons, which might be related with the effect of the intercalated protons on electrical conductance and the adsorption energy of hydrogen atoms. The enhancement in catalytic activity by the intercalated proton is very stable even in neutral and alkaline electrolytes.

, mechanical behavior↗
DOE OSTI2014

Band Gap Engineering and Layer-by-Layer Band Gap Mapping of Selenium-doped Molybdenum Disulfide

Ternary two-dimensional dichalcogenide alloys exhibit compositionally modulated electronic structure and hence, control of dopant concentration within each layer of these layered compounds provides a powerful way to modify their properties. The challenge then becomes quantifying and locating the dopant atoms within each layer in order to better understand and fine-tune the desired properties. Here we report the synthesis of selenium substitutionally doped molybdenum disulfide atomic layers, with a broad range of selenium concentrations, resulting in band gap modulations of over 0.2 eV. Atomic scale chemical analysis using Z-contrast imaging provides direct maps of the dopant atom distribution in individual MoS2 layers and hence a measure of the local band gaps. Furthermore, in a bilayer structure, the dopant distribution of each layer is imaged independently. We demonstrate that each layer in the bilayer contains similar doping levels, randomly distributed, providing new insights into the growth mechanism and alloying behavior in two-dimensional dichalcogenide atomic layers. The results show that growth of uniform, ternary, two-dimensional dichalcogenide alloy films with tunable electronic properties is feasible.

Gong, Yongji↗
DOE OSTI2014

Efficient Interlayer Relaxation and Transition of Excitons in Epitaxial and Non-epitaxial MoS2/WS2 Heterostructures

Semiconductor heterostructurs provide a powerful platform for the engineering of excitons. Here we report on the excitonic properties of two-dimensional (2D) heterostructures that consist of monolayer MoS2 and WS2 stacked epitaxially or non-epitaxially in the vertical direction. We find similarly efficient interlayer relaxation and transition of excitons in both the epitaxial and non-epitaxial heterostructures. This is manifested by a two orders of magnitude decrease in the photoluminescence and an extra absorption peak at low energy region of both heterostructures. The MoS2/WS2 heterostructures show weak interlayer coupling and essentially act as an atomic-scale heterojunction with the intrinsic band structures of the two monolayers largely preserved. They are particularly promising for the applications that request efficient dissociation of excitons and strong light absorption, including photovoltaics, solar fuels, photodetectors, and optical modulators. Our results also indicate that 2D heterostructures promise to provide capabilities to engineer excitons from the atomic level without concerns of interfacial imperfection.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Indirect excitons in van der Waals heterostructures at room temperature

Indirect excitons (IXs) are explored both for studying quantum Bose gases in semiconductor materials and for the development of excitonic devices. IXs were extensively studied in III–V and II–VI semiconductor heterostructures where IX range of existence has been limited to low temperatures. Here, we present the observation of IXs at room temperature in van der Waals transition metal dichalcogenide (TMD) heterostructures. Here, this is achieved in TMD heterostructures based on monolayers of MoS2 separated by atomically thin hexagonal boron nitride. The IXs we realize in the TMD heterostructure have lifetimes orders of magnitude longer than lifetimes of direct excitons in single-layer TMD and their energy is gate controlled. The realization of IXs at room temperature establishes the TMD heterostructures as a material platform both for a field of high-temperature quantum Bose gases of IXs and for a field of high-temperature excitonic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Exchange-driven intravalley mixing of excitons in monolayer transition metal dichalcogenides

Monolayer transition metal dichalcogenides (TMDCs) are promising two-dimensional (2D) semiconductors for application in optoelectronics. Their optical properties are dominated by two series of photo-excited exciton states—A (XA) and B (XB) 1,2 —that are derived from direct interband transitions near the band extrema. These exciton states have large binding energies and strong optical absorption 3–6 , and form an ideal system to investigate many-body effects in low dimensions. Because spin–orbit coupling causes a large splitting between bands of opposite spins, XA and XB are usually treated as spin-polarized Ising excitons, each arising from interactions within a specific set of states induced by interband transitions between pairs of either spin-up or spin-down bands (TA or TB). Here, by using monolayer MoS 2 as a prototypical system and solving the first-principles Bethe–Salpeter equations, we demonstrate a strong intravalley exchange interaction between TA and TB, indicating that XA and XB are mixed states instead of pure Ising excitons. Using 2D electronic spectroscopy, we observe that an optical excitation of the lower-energy TA induces a population of the higher-energy TB, manifesting the intravalley exchange interaction. This work elucidates the dynamics of exciton formation in monolayer TMDCs, and sheds light on many-body effects in 2D materials.

Guo, Liang↗
DOE OSTI2020

A magnetic sensor using a 2D van der Waals ferromagnetic material

Two-dimensional (2D) van der Waals ferromagnetic materials are emerging as promising candidates for applications in ultra-compact spintronic nanodevices, nanosensors, and information storage. Our recent discovery of the strong room temperature ferromagnetism in single layers of VSe2 grown on graphite or MoS2 substrate has opened new opportunities to explore these ultrathin magnets for such applications. In this paper, we present a new type of magnetic sensor that utilizes the single layer VSe2 film as a highly sensitive magnetic core. The sensor relies in changes in resonance frequency of the LC circuit composed of a soft ferromagnetic microwire coil that contains the ferromagnetic VSe2 film subject to applied DC magnetic fields. We define sensitivity as the slope of the characteristic curve of our sensor, df0/dH, where f0 is the resonance frequency and H is the external magnetic field. The sensitivity of the sensor reaches a large value of 16×106Hz/Oe, making it a potential candidate for a wide range of magnetic sensing applications.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2014

Probing excitonic states in suspended two-dimensional semiconductors by photocurrent spectroscopy

The optical response of semiconducting monolayer transition-metal dichalcogenides (TMDCs) is dominated by strongly bound excitons that are stable even at room temperature. However, substrate-related effects such as screening and disorder in currently available specimens mask many anticipated physical phenomena and limit device applications of TMDCs. Here, we demonstrate that that these undesirable effects are strongly suppressed in suspended devices. Extremely robust (photogain > 1,000) and fast (response time < 1 ms) photoresponse allow us to study, for the first time, the formation, binding energies, and dissociation mechanisms of excitons in TMDCs through photocurrent spectroscopy. By analyzing the spectral positions of peaks in the photocurrent and by comparing them with first-principles calculations, we obtain binding energies, band gaps and spin-orbit splitting in monolayer TMDCs. For monolayer MoS2, in particular, we obtain an extremely large binding energy for band-edge excitons, Ebind ≥ 570 meV. Along with band-edge excitons, we observe excitons associated with a van Hove singularity of rather unique nature. In conclusion, the analysis of the source-drain voltage dependence of photocurrent spectra reveals exciton dissociation and photoconversion mechanisms in TMDCs.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Inter-layer coupling induced valence band edge shift in mono- to few-layer MoS 2

In this study, recent progress in the synthesis of monolayer MoS 2 , a two-dimensional direct band-gap semiconductor, is paving new pathways toward atomically thin electronics. Despite the large amount of literature, fundamental gaps remain in understanding electronic properties at the nanoscale. Here,we report a study of highly crystalline islands of MoS 2 grown via a refined chemical vapor deposition synthesis technique. Using high resolution scanning tunneling microscopy and spectroscopy (STM/STS), photoemission electron microscopy/spectroscopy (PEEM) and μ-ARPES we investigate the electronic properties of MoS 2 as a function of the number of layers at the nanoscale and show in-depth how the band gap is affected by a shift of the valence band edge as a function of the layer number. Green’s function based electronic structure calculations were carried out in order to shed light on the mechanism underlying the observed bandgap reduction with increasing thickness, and the role of the interfacial Sulphur atoms is clarified. Our study, which gives new insight into the variation of electronic properties of MoS 2 films with thickness bears directly on junction properties of MoS2, and thus impacts electronics application of MoS 2 .

36 MATERIALS SCIENCE↗
DOE OSTI2015

Structures and electronic properties of GaSe and GaS nanoribbons

Two-dimensional (2D) semiconductor gallium monochalcogenides GaX (X = S, Se) hold great promise for future electronics and optics. In this paper, geometrical structures and electronic properties of quasi-1D pristine gallium monochalcogenide GaX (X = S, Se) nanoribbons (NRs) have been studied by means of first-principles calculations, aiming to address the edge effects of 2D GaX (X = S, Se) nanoflakes. The armchair NRs are nonmagnetic semiconductors, in which the edge distortion is observed. In the zigzag GaX NRs, they present metallic behavior for both spin-up and spin-down channels with great magnetism, except for 1-Z-NR GaSe and GaS. The spin polarization in the zigzag GaX (X = S, Se) NRs mainly originates from the unpaired electrons on the edge Ga atoms. Our present work may well complement the current studies on the layered gallium monochalcogenides GaX (X = S, Se), and other quasi-1D NRs (e.g. graphene, ZnO, and MoS2).

Chemistry↗
DOE OSTI2017

Outstanding hydrogen evolution reaction catalyzed by porous nickel diselenide electrocatalysts

To relieve our strong reliance on fossil fuels and to reduce greenhouse effects, there is an ever-growing interest in using electrocatalytic water splitting to produce green, renewable, and environment-benign hydrogen fuel via the hydrogen evolution reaction. For commercially feasible water electrolysis, it is imperative to develop electrocatalysts that perform as efficiently as Pt but using only earth-abundant commercial materials. However, the highest performance current catalysts consist of nanostructures made by using complex methods. Here we report a porous nickel diselenide (NiSe2) catalyst that is superior for water electrolysis, exhibiting much better catalytic performance than most first-row transition metal dichalcogenide-based catalysts, well-studied MoS2, and WS2-based catalysts. Indeed NiSe2 performs comparably to the state-of-the-art Pt catalysts. We fabricate NiSe2 directly from commercial nickel foam by acetic acid-assisted surface roughness engineering. To understand the origin of the high performance, we use first-principles calculations to identify the active sites. This work demonstrates the commercial possibility of hydrogen production via water electrolysis using porous bulk NiSe2 catalysts.

Zhou, Haiqing↗
DOE OSTI2017

Two-dimensional van der Waals heterojunctions for functional materials and devices

Two-dimensional (2D) materials, such as graphene, phosphorene, graphitic carbon nitride (g-C3N4), graphitic zinc oxide (g-ZnO) and transition metal dichalcogenides (TMDs, e.g., MoS2), have already attracted extensive attention due to their outstanding properties and wide range of applications in electronic and optoelectronic devices. In particular, 2D van der Waals heterojunctions combining the electronic structures of such 2D materials have also been predicted theoretically and synthesized experimentally to expect more new properties (e.g., bandgap opening in graphene, semiconductor band alignment, charge transfer and new optical absorption) and potential applications (e.g., solar cells, field-effect transistors (FFTs), PN junctions, PN diodes and photodetectors) far beyond corresponding 2D materials. This review focuses on recent theoretical works about 2D van der Waals heterojunctions especially for functional materials and devices such as photovoltaic solar cells (phosphorene/MoS2 and edge-modified phosphorene nanoflake based heterojunctions), Schottky and Ohmic contacts (graphene/MoS2 based heterojunctions), PN junctions (graphene/g-ZnO based heterojunctions) and supercapacitors (graphene/h-BN based heterojunctions). These theoretical simulations and designs of 2D van der Waals heterojunctions provide a promising direction for high-performance electronic and optoelectronic devices in experiments.

Hu, Wei↗
DOE OSTI2019

Unique interfacial thermodynamics of few-layer 2D MoS 2 for (photo)electrochemical catalysis

The electronic structure of few-layer MoS2 is studied by in-situ and operando spectroelectrochemistry in conditions relevant to its use as an electrocatalyst. We show that electron injection into the conduction band is coupled with a redshift of the exciton resonance, the magnitude of which depends on the number of vertical MoS 2 layers. In addition, the applied electric field/electronic doping imparts uniaxial tensile strain evidenced by broadening Raman signals, indicating that under conditions of electrocatalysis, the system is structurally different from equilibrium. We demonstrate that field/carrier induced changes to the electronic structure of MoS 2 alter the band edge positions which changes the fundamental thermodynamic driving force for charge transfer. This property is a function of the applied potential, an effect unique to 2D semiconductors. The dynamic band edge potentials change the relevant interfacial energetics for charge transfer and has strong implications for the mechanistic understanding of (photo)catalytic fuel-forming reactions using two-dimensional systems.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Negative differential resistance and effect of defects and deformations in MoS{sub 2} armchair nanoribbon metal-oxide-semiconductor field effect transistor

In this work, we present a study on the negative differential resistance (NDR) behavior and the impact of various deformations (like ripple, twist, wrap) and defects like vacancies and edge roughness on the electronic properties of short-channel MoS{sub 2} armchair nanoribbon MOSFETs. The effect of deformation (3°–7° twist or wrap and 0.3–0.7 Å ripple amplitude) and defects on a 10 nm MoS2 ANR FET is evaluated by the density functional tight binding theory and the non-equilibrium Green's function approach. We study the channel density of states, transmission spectra, and the I{sub D}–V{sub D} characteristics of such devices under the varying conditions, with focus on the NDR behavior. Our results show significant change in the NDR peak to valley ratio and the NDR window with such minor intrinsic deformations, especially with the ripple.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Superlubricity in rolling/sliding contacts

Rolling element bearings and gears are critical components of mechanical systems such as wind turbines and automotive engines and transmissions that use oil-based lubricants. Oil-based lubricants used in these applications many times needs periodical replacement, which not only add more cost but also affects overall productivity. More importantly, the used oil generates hazardous waste creating huge environmental problem. In this study, we demonstrated that nanomaterials can be employed as solid lubricants in combination with diamond like carbon (DLC) films in dry nitrogen environment under rolling/sliding contacts. Using micro-pitting rig (MPR) that generally used to test and qualify materials and lubricants for bearings and gear systems for industrial applications, we have tested diamond like carbon (DLC) material pairs in an oil-free, dry nitrogen environment along with two dimensional (2D) MoS2 combined with nanodiamond as a solid lubricant. We show that superlubricity (traction coefficient of friction is 0.003) was achieved through the formation of a carbon rich superlubricious tribolayer at the interface reducing the overall friction by a minimum of 20 times and no surface damage as compared to Steel-Steel contacts lubricated with oil (0.06-0.07). The current work paves the way for developing oil-free solid lubricants in a variety of applications involving rolling/sliding contacts.

36 MATERIALS SCIENCE↗