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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,657 records · Page 92
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Interactions of gas molecules with monolayer MoSe{sub 2}: A first principle study

We present a first principle study of interaction of toxic gas molecules (NO, NO{sub 2} and SO{sub 2}) with monolayer MoSe{sub 2}. The predicted order of sensitivity of gas molecule is NO{sub 2} > SO{sub 2} > NO. Adsorbed molecules strongly influence the electronic behaviour of monolayer MoSe{sub 2} by inducing impurity levels in the vicinity of Fermi energy. NO and SO{sub 2} is found to induce p-type doping effect while semiconductor to metallic transitions occur on NO{sub 2} adsorption. Our findings may guide the experimentalist for fabricating sensor devices based on MoSe{sub 2} monolayer.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2017

Design of photovoltaics for modules with 50% efficiency

Abstract We describe a spectrum splitting solar module design approach using ensembles of 2–20 subcells with bandgaps optimized for the AM 1.5D spectrum. Device physics calculations and experimental data determine radiative efficiency parameters for III ‐V compound semiconductor subcells and enable modification of conventional detailed balance calculations to predict module efficiency while retaining computational speed for a wide search of the design space. Accounting for nonideal absorption and recombination rates due to realistic material imperfections allows us to identify the minimum subcell quantity, quality, electrical connection configuration, and concentration required for 50% module efficiency with realistic optical losses and modeled contact resistance losses. We predict a module efficiency of 50% or greater will be possible with 7–10 electrically independent subcells in a spectral splitting optic at 300–500 suns concentration, assuming a 90% optical efficiency and 98% electrical efficiency, provided the subcells can achieve an average external radiative efficiency of 3–5% and a short circuit current that is at least 90% of the ideal. In examining spectrum splitting solar cells with both series‐connected and electrically independent subcells, we identify a new design trade‐off independent of the challenges of fabricating optimal bandgap combinations. Series‐connected ensembles, having a single set of electrical contacts, are less sensitive to lumped series resistance losses than ensembles where each subcells are contacted independently. By contrast, ensembles with electrically independent subcells can achieve lower radiative losses when the subcells are designed for good optical confinement. Distributing electrically independent subcells in a concentrating receiver module allows flexibility in subcell selection and fabrication, and can achieve ultra‐high efficiency with conventional III ‐V cell technology.

Warmann, Emily C.↗
DOE OSTI2020

High yield production of ultrathin fibroid semiconducting nanowire of Ta 2 Pd 3 Se 8

Immediately after the demonstration of the high-quality electronic properties in various two dimensional (2D) van der Waals (vdW) crystals fabricated with mechanical exfoliation, many methods have been reported to explore and control large scale fabrications. Comparing with recent advancements in fabricating 2D atomic layered crystals, large scale production of one dimensional (1D) nanowires with thickness approaching molecular or atomic level still remains stagnant. Here, we demonstrate the high yield production of a 1D vdW material, semiconducting Ta 2 Pd 3 Se 8 nanowires, by means of liquid-phase exfoliation. The thinnest nanowire we have readily achieved is around 1 nm, corresponding to a bundle of one or two molecular ribbons. Transmission electron microscopy (TEM) and transport measurements reveal the as-fabricated Ta 2 Pd 3 Se 8 nanowires exhibit unexpected high crystallinity and chemical stability. Our low-frequency Raman spectroscopy reveals clear evidence of the existing of weak inter-ribbon bindings. The fabricated nanowire transistors exhibit high switching performance and promising applications for photodetectors.

1D semiconductor↗
DOE OSTI2024

A-Site Cation Chemistry in Halide Perovskites

Metal halide perovskites are an important class of semiconductors now being implemented as photovoltaic absorbers and explored for light emission, among other device applications. The semiconducting properties of halide perovskites are deeply intertwined with their composition and structure. Specifically the symmetry, tilting, and distortions of the metal halide octahedra impact the band structure and other optoelectronic properties. In this review, we examine the various compositions of monovalent A-site cations in threedimensional (3D) halide perovskites AMX 3 (M = divalent metal; X = halide). We focus on how the A-site cation templates the inorganic metal-halide perovskite framework, resulting in changes in the crystal structure symmetry, as well as M–X bonding parameters, summarized in a comprehensive table of AMX 3 structures. The A-site cation motion, effects of alloying, and 2D Ruddlesden–Popper perovskite structures with unique A-site cations are further overviewed. Correlations are shown between these A-site cation dominated structural parameters and the resulting optoelectronic properties such as band gap. This review should serve as a reference for the A-site cation structural chemistry of metal halide perovskites and inspire continued research into less explored metal halide perovskite compositions and structures.

14 SOLAR ENERGY↗
DOE OSTI2020

Stable Glasses of Organic Semiconductor Resist Crystallization

The instability of glassy solids poses a key limitation to their use in several technological applications. Well-packed organic glasses, prepared by physical vapor deposition (PVD), have drawn attention recently because they can exhibit significantly higher thermal and chemical stability than glasses prepared from more traditional routes. We show here that PVD glasses can also show enhanced resistance to crystallization. By controlling the deposition temperature, resistance toward crystallization can be enhanced by at least a factor of ten in PVD glasses of the model organic semiconductor Alq3 (tris(8-hydroxyquinolinato) aluminum). PVD glasses of Alq3 first transform into a supercooled liquid before crystallizing. By controlling the deposition temperature, we increase the glass → liquid transformation time thereby also increasing the overall time for crystallization. Furthermore, we thus demonstrate a new strategy to stabilize glasses of organic semiconductors against crystallization, which is a common failure mechanism in organic light emitting diode devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Excitation Intensity Dependence of Photoluminescence Blinking in CsPbBr 3 Perovskite Nanocrystals

Perovskite semiconductors have emerged as a promising class of materials for optoelectronic applications. Their favorable device performances can be partly justified by the defect tolerance that originates from their electronic structure. The effect of this inherent defect tolerance, namely the absence of deep trap states, on the photoluminescence (PL) of perovskite nanocrystals (NCs) is currently not well understood. The PL emission of NCs fluctuates in time according to power law kinetics (PL intermittency, or blinking), a phenomenon that has been explored over the past two decades in a vast array of nanocrystal (NC) materials. The kinetics of the blinking process in perovskite NCs have not been widely explored. Here, PL trajectories of individual orthorhombic cesium lead bromide (CsPbBr 3 ) perovskite NCs are measured using a range of excitation intensities. The power law kinetics of the bright NC state are observed to truncate exponentially at long durations, with a truncation time that decreases with increasing intensity before saturating at an intensity corresponding to an average formation of a single exciton. The results indicate that a diffusion-controlled electron transfer (DCET) mechanism is the most likely charge trapping process, while Auger autoionization plays a lesser role. The relevance of the multiple recombination centers (MRC) model to the results presented here cannot be ascertained, since the underlying switching mechanism is not currently available. Further experimentation and theoretical work are needed to gain a comprehensive understanding of the photophysics in these emerging materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Morphology of Passivating Organic Ligands around a Nanocrystal

Semiconductor nanocrystals are an enticing group of materials for a variety of novel optoelectronic devices, since many of their properties, such as the electronic gap and conductivity, can be controlled. Much of this control is achieved via the organic ligand shell, through control of the size of the nanocrystal and the distance to other objects. In this work, we simulate ligand-coated CdSe nanocrystals using atomistic molecular dynamics, allowing for the resolution of novel structural details about the ligand shell. We show that the ligands on the surface can lie flat to form a highly anisotropic “wet hair” layer as opposed to the “spiky ball” appearance typically considered. We discuss how this can give rise to a dot-to-dot packing distance of one ligand length since the thickness of the ligand shell is reduced to approximately one-half of the ligand length for the system sizes considered here; these distances imply that energy and charge transfer rates between dots and nearby objects will be enhanced due to the thinner-than-expected ligand shell. Our model suggests a non-linear scaling of ligand shell thickness as the ligands transition from “spiky” to “wet hair”. We confirm this scaling using transmission electron microscopy on a PbS nanoarray, confirming that this theory gives a qualitatively correct picture of the ligand shell thickness of colloidal quantum dots.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

Core–Shell CdS–Cu 2 S Nanorod Array Solar Cells

As an earth-abundant p-type semiconductor, copper sulfide (Cu 2 S) is an attractive material for application in photovoltaic devices. However, it suffers from a minority carrier diffusion length that is less than the length required for complete light absorption. Core–shell nanowires and nanorods have the potential to alleviate this difficulty because they decouple the length scales of light absorption and charge collection. To achieve this geometry using Cu 2 S, cation exchange was applied to an array of CdS nanorods to produce well-defined CdS–Cu 2 S core–shell nanorods. Previous work has demonstrated single-nanowire photovoltaic devices from this material system, but in this work, the cation exchange chemistry has been applied to nanorod arrays to produce ensemble-level devices with microscale sizes. The core–shell nanorod array devices show power conversion efficiencies of up to 3.8%. In addition, these devices are stable when measured in air after nearly one month of storage in a desiccator. Furthermore, these results are a first step in the development of large-area nanostructured Cu 2 S-based photovoltaics that can be processed from solution.

14 SOLAR ENERGY↗
DOE OSTI2018

Giant Light-Emission Enhancement in Lead Halide Perovskites by Surface Oxygen Passivation

Surface condition plays an important role in the optical performance of semiconductor materials. As new types of semiconductors, the emerging metal-halide perovskites are promising for next-generation optoelectronic devices. We discover significantly improved light-emission efficiencies in lead halide perovskites due to surface oxygen passivation. The enhancement manifests close to 3 orders of magnitude as the perovskite dimensions decrease to the nanoscale, improving external quantum efficiencies from <0.02% to over 12%. Along with about a 4-fold increase in spontaneous carrier recombination lifetimes, we show that oxygen exposure enhances light emission by reducing the nonradiative recombination channel. Supported by X-ray surface characterization and theoretical modeling, we propose that excess lead atoms on the perovskite surface create deep-level trap states that can be passivated by oxygen adsorption.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2015

Creating semiconductor metafilms with designer absorption spectra

The optical properties of semiconductors are typically considered intrinsic and fixed. Here we leverage the rapid developments in the field of optical metamaterials to create ultrathin semiconductor metafilms with designer absorption spectra. We show how such metafilms can be constructed by placing one or more types of high-index semiconductor antennas into a dense array with subwavelength spacings. It is argued that the large absorption cross-section of semiconductor antennas and their weak near-field coupling open a unique opportunity to create strongly absorbing metafilms whose spectral absorption properties directly reflect those of the individual antennas. Using experiments and simulations, we demonstrate that near-unity absorption at one or more target wavelengths of interest can be achieved in a sub- 50-nm-thick metafilm using judiciously sized and spaced Ge nanobeams. Furthermore, the ability to create semiconductor metafilms with custom absorption spectra opens up new design strategies for planar optoelectronic devices and solar cells.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Enhanced photovoltaic performance of ultrathin Si solar cells via semiconductor nanocrystal sensitization: Energy transfer vs. optical coupling effects

Excitonic energy transfer (ET) offers exciting opportunities for advances in optoelectronic devices such as solar cells. While recent experimental attempts have demonstrated its potential in both organic and inorganic photovoltaics (PVs), what remains to be addressed is quantitative understanding of how different ET modes contribute to PV performance and how ET contribution is differentiated from the classical optical coupling (OC) effects. In this study, we implement an ET scheme using a PV device platform, comprising CdSe/ZnS nanocrystal energy donor and 500 nm-thick ultrathin Si acceptor layers, and present the quantitative mechanistic description of how different ET modes, distinguished from the OC effects, increase the light absorption and PV efficiency. We find that nanocrystal sensitization enhances the short circuit current of ultrathin Si solar cells by up to 35%, of which the efficient ET, primarily driven by a long-range radiative mode, contributes to 38% of the total current enhancement. Lastly, these results not only confirm the positive impact of ET but also provide a guideline for rationally combining the ET and OC effects for improved light harvesting in PV and other optoelectronic devices.

14 SOLAR ENERGY↗
DOE OSTI2024

Room temperature chemical transformation of SnSe to Ag 2 Se nanocrystals via cation exchange

Atomic-scale control of the chemical composition of semiconductor nanocrystals through a cation exchange reaction affords greater tunability in the design of multifunctional semiconductor composite nanocrystals. Here, we report a facile route to SnSe–Ag 2 Se composite nanocrystals using cation exchange at room temperature. Starting from freshly synthesized SnSe nanorods, we leverage the strong distortion of the Sn 2+ octahedral coordination in SnSe and the hard–soft acid–base (HSAB) principle, to promote the exchange of an Sn 2+ ion with two Ag + ions in methanol leading to Ag 2 Se/SnSe nanocomposites. The morphology and chemistry of the nanocrystals evolve from nanorods with SnSe@Ag 2 Se (core@shell) structures for SnSe-rich composites to nanorods with a random distribution of Sn 2+ and Ag + ions for nearly equimolar composites, and finally to irregular fragmented nanocrystals for Ag 2 Se-rich composites. A mechanistic understanding of the observed morphology evolution is discussed using the change in the cation coordination from octahedral (Sn 2+ ) to tetrahedral (Ag + ) geometry and the accompanying expansion of the hcp Se 2– sublattice. Interestingly, the synthesized composite nanocrystals exhibit an optical band gap value tunable within a wide energy range by increasing the Ag 2 Se/SnSe ratio. This work provides a useful and facile strategy to modify the optical behavior of semiconductor nanomaterials, which can be leveraged for the design of better optical and/or photovoltaic devices.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Demonstration of large field effect in topological insulator films via a high-κ back gate

The spintronics applications long anticipated for topological insulators (TIs) has been hampered due to the presence of high density intrinsic defects in the bulk states. In this work we demonstrate the back-gating effect on TIs by integrating Bi{sub 2}Se{sub 3} films 6–10 quintuple layer (QL) thick with amorphous high-κ oxides of Al{sub 2}O{sub 3} and Y{sub 2}O{sub 3}. Large gating effect of tuning the Fermi level E{sub F} to very close to the band gap was observed, with an applied bias of an order of magnitude smaller than those of the SiO{sub 2} back gate, and the modulation of film resistance can reach as high as 1200%. The dependence of the gating effect on the TI film thickness was investigated, and ΔN{sub 2D}/ΔV{sub g} varies with TI film thickness as ∼t{sup −0.75}. To enhance the gating effect, a Y{sub 2}O{sub 3} layer thickness 4 nm was inserted into Al{sub 2}O{sub 3} gate stack to increase the total κ value to 13.2. A 1.4 times stronger gating effect is observed, and the increment of induced carrier numbers is in good agreement with additional charges accumulated in the higher κ oxides. Moreover, we have reduced the intrinsic carrier concentration in the TI film by doping Te to Bi{sub 2}Se{sub 3} to form Bi{sub 2}Te{sub x}Se{sub 1−x}. The observation of a mixed state of ambipolar field that both electrons and holes are present indicates that we have tuned the E{sub F} very close to the Dirac Point. These results have demonstrated that our capability of gating TIs with high-κ back gate to pave the way to spin devices of tunable E{sub F} for dissipationless spintronics based on well-established semiconductor technology.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

High-sensitivity silicon ultraviolet p+-i-n avalanche photodiode using ultra-shallow boron gradient doping

Photo detection of ultraviolet (UV) light remains a challenge since the penetration depth of UV light is limited to the nanometer scale. Therefore, the doping profile and electric field in the top nanometer range of the photo detection devices become critical. Traditional UV photodetectors usually use a constant doping profile near the semiconductor surface, resulting in a negligible electric field, which limits the photo-generated carrier collection efficiency of the photodetector. Here, we demonstrate, via the use of an optimized gradient boron doping technique, that the carrier collection efficiency and photo responsivity under the UV wavelength region have been enhanced. Moreover, the ultrathin p+-i-n junction shows an avalanche gain of 2800 and an ultra-low junction capacitance (sub pico-farad), indicating potential applications in the low timing jitter single photon detection area.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Many-body perturbation theory for understanding optical excitations in organic molecules and solids

Semiconductors composed of organic molecules are promising as components for flexible and inexpensive optoelectronic devices, with many recent studies aimed at understanding their electronic and optical properties. In particular, computational modeling of these complex materials has provided new understanding of the underlying properties which give rise to their excited-state phenomena. Here, this article provides an overview of recent many-body perturbation theory (MBPT) studies of optical excitations within organic molecules and solids. We discuss the accuracy of MBPT within the GW/BSE approach in predicting excitation energies and absorption spectra, and assess the impact of two commonly used approximations, the DFT starting point and the Tamm–Dancoff approximation. Moreover, we summarize studies that elucidate the role of solid-state structure on the nature of excitons in organic crystals. These studies show that a rich physical understanding of organic materials can be obtained from GW/BSE.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Electronic Transport in Hydrogen-Terminated Si(001) Nanomembranes

Charge carrier transport in thin hydrogen (H)-terminated Si(001) sheets is explored via a four-probe device fabricated on silicon-on-insulator (SOI) using the bulk host Si as a back gate. The method enables electrical measurements without the need to contact the sample surface proper. Furthermore, sheet conductance measurements as a function of back-gate voltage demonstrate the presence of acceptor- and donorlike surface states. These states are distributed throughout the gap and can be removed or transformed with low-temperature annealing. The density of donorlike states is just under 10 12 cm -2 eV -1 and 3 times higher than that of the acceptorlike states. We discuss the possible origins of these states. The conductance through the surface layer is too small to measure.

2-dimensional systems↗
DOE OSTI2019

Anisotropic magnetic entropy change in Cr 2 X 2 Te 6 ( X = Si and Ge )

Intrinsic, two-dimensional (2D) ferromagnetic semiconductors are an important class of materials for spintronics applications. Cr 2 X 2 Te 6 ( X = Si and Ge ) semiconductors show 2D Ising-like ferromagnetism, which is preserved in few-layer devices. The maximum magnetic entropy change associated with the critical properties around the ferromagnetic transition for Cr 2 Si 2 Te 6 - ΔS$max\atop{M}$ ~ 5.05 J kg -1 K -1 is much larger than - ΔS$max\atop{M}$ ~ 2.64 J kg -1 K -1 for Cr 2 Ge 2 Te 6 with an out-of-plane field change of 5 T. The rescaled - ΔS M (T,H) curves collapse onto a universal curve independent of temperature and field for both materials. Here, this indicates similar critical behavior and 2D Ising magnetism, confirming the magnetocrystalline anisotropy that could preserve the long-range ferromagnetism in a few layers of Cr 2 X 2 Te 6 .

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Development of Quantum Interconnects (QuICs) for Next-Generation Information Technologies

Just as “classical” information technology rests on a foundation built of interconnected information-processing systems, quantum information technology (QIT) must do the same. A critical component of such systems is the “interconnect,” a device or process that allows transfer of information between disparate physical media, for example, semiconductor electronics, individual atoms, light pulses in optical fiber, or microwave fields. While interconnects have been well engineered for decades in the realm of classical information technology, quantum interconnects (QuICs) present special challenges, as they must allow the transfer of fragile quantum states between different physical parts or degrees of freedom of the system. The diversity of QIT platforms (superconducting, atomic, solid-state color center, optical, etc.) that will form a “quantum internet” poses additional challenges. As quantum systems scale to larger size, the quantum interconnect bottleneck is imminent, and is emerging as a grand challenge for QIT. For these reasons, it is the position of the community represented by participants of the NSF workshop on “Quantum Interconnects” that accelerating QuIC research is crucial for sustained development of a national quantum science and technology program. Given the diversity of QIT platforms, materials used, applications, and infrastructure required, a convergent research program including partnership between academia, industry, and national laboratories is required.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗