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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Reduced defect density at the CZTSSe/CdS interface by atomic layer deposition of Al{sub 2}O{sub 3}

The greatest challenge for improving the power conversion efficiency of Cu{sub 2}ZnSn(S,Se){sub 4} (CZTSSe)/CdS/ZnO thin film solar cells is increasing the open circuit voltage (V{sub OC}). Probable leading causes of the V{sub OC} deficit in state-of-the-art CZTSSe devices have been identified as bulk recombination, band tails, and the intertwined effects of CZTSSe/CdS band offset, interface defects, and interface recombination. In this work, we demonstrate the modification of the CZTSSe absorber/CdS buffer interface following the deposition of 1 nm-thick Al{sub 2}O{sub 3} layers by atomic layer deposition (ALD) near room temperature. Capacitance-voltage profiling and quantum efficiency measurements reveal that ALD-Al{sub 2}O{sub 3} interface modification reduces the density of acceptor-like states at the heterojunction resulting in reduced interface recombination and wider depletion width. Indications of increased V{sub OC} resulting from the modification of the heterojunction interface as a result of ALD-Al{sub 2}O{sub 3} treatment are presented. These results, while not conclusive for application to state-of-the-art high efficiency CZTSSe devices, suggest the need for further studies as it is probable that interface recombination contributes to reduced V{sub OC} even in such devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Emitter/absorber interface of CdTe solar cells

The performance of CdTe solar cells can be very sensitive to the emitter/absorber interface, especially for high-efficiency cells with high bulk lifetime. Performance losses from acceptor-type interface defects can be significant when interface defect states are located near mid-gap energies. Numerical simulations show that the emitter/absorber band alignment, the emitter doping and thickness, and the defect properties of the interface (i.e., defect density, defect type, and defect energy) can all play significant roles in the interface recombination. In particular, a type I heterojunction with small conduction-band offset (0.1 eV ≤ ΔE{sub C} ≤ 0.3 eV) can help maintain good cell efficiency in spite of high interface defect density, much like with Cu(In,Ga)Se{sub 2} (CIGS) cells. The basic principle is that positive ΔE{sub C}, often referred to as a “spike,” creates an absorber inversion and hence a large hole barrier adjacent to the interface. As a result, the electron-hole recombination is suppressed due to an insufficient hole supply at the interface. A large spike (ΔE{sub C} ≥ 0.4 eV), however, can impede electron transport and lead to a reduction of photocurrent and fill-factor. In contrast to the spike, a “cliff” (ΔE{sub C} < 0 eV) allows high hole concentration in the vicinity of the interface, which will assist interface recombination and result in a reduced open-circuit voltage. Another way to mitigate performance losses due to interface defects is to use a thin and highly doped emitter, which can invert the absorber and form a large hole barrier at the interface. CdS is the most common emitter material used in CdTe solar cells, but the CdS/CdTe interface is in the cliff category and is not favorable from the band-offset perspective. The ΔE{sub C} of other n-type emitter choices, such as (Mg,Zn)O, Cd(S,O), or (Cd,Mg)Te, can be tuned by varying the elemental ratio for an optimal positive value of ΔE{sub C}. These materials are predicted to yield higher voltages and would therefore be better candidates for the CdTe-cell emitter.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Interface properties and built-in potential profile of a LaCr O 3 / SrTi O 3 superlattice determined by standing-wave excited photoemission spectroscopy

LaCrO 3 (LCO)/SrTiO 3 (STO) heterojunctions are intriguing due to a polar discontinuity along [001], exhibiting two distinct and controllable charged interface structures [(LaO) + /(TiO 2 ) 0 and (SrO) 0 /(CrO 2 ) - ] with induced polarization, and a resulting depth-dependent potential. In this study, we have used soft- and hard-x-ray standing-wave excited photoemission spectroscopy (SW-XPS) to quantitatively determine the elemental depth profile, interface properties, and depth distribution of the polarization-induced built-in potentials. We observe an alternating charged interface configuration: a positively charged (LaO) + /(TiO 2 ) 0 intermediate layer at the LCO top /STO bottom interface and a negatively charged (SrO) 0 /(CrO 2 ) - intermediate layer at the STO top /LCO bottom interface. Using core-level SW data, we have determined the depth distribution of species, including through the interfaces, and these results are in excellent agreement with scanning transmission electron microscopy and electron energy-loss spectroscopy mapping of local structure and composition. SW-XPS also enabled deconvolution of the LCO and STO contributions to the valence-band (VB) spectra. Using a two-step analytical approach involving first SW-induced core-level binding-energy shifts and then VB modeling, the variation in potential across the complete superlattice is determined in detail. As a result, this potential is in excellent agreement with density functional theory models, confirming this method as a generally useful tool for interface studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
NASA NTRS2018

Verifying Interfaces and Generating Interface Control Documents for the Alignment and Phasing Subsystem of the Thirty Meter Telescope from a System Model in SysML

This paper presents a novel method for verifying interfaces and generating interface control documents (ICDs) from a system model in SysMLTM. In systems and software engineering, ICDs are key artifacts that specify the interface(s) to a system or subsystem, and are used to control the documentation of these interfaces. ICDs enable independent teams to develop connecting systems that use the specified interfaces. In the context of the Thirty Meter Telescope (TMT), interface control documents also act as contracts for delivered subsystems. The Alignment and Phasing system (APS) is one such subsystem. APS is required to implement a particular interface, and formulates requirements for the interfaces to be provided by other components of TMT that interface with APS. As the design of APS matures, these interfaces are frequently refined, making it necessary for related ICDs to be updated. In current systems engineering practice, ICDs are maintained manually. This manual maintenance can lead to a loss in integrity and accuracy of the documents over time, resulting in the documents no longer reflecting the actual state of the interfaces of a system. We show how a system model in SysMLTM can be used to generate ICDs automatically. The method is demonstrated through application to interface control documents pertaining to APS. Specifically, we apply the method to the interface of APS to the primary mirror control system (M1CS) and of APS to the Telescope Control System (TCS). We evaluate the newly introduced method through application to two case studies.

Troy, Mitchell↗
DOE OSTI2015

Quantitative first-principles theory of interface absorption in multilayer heterostructures

The unique chemical bonds and electronic states of interfaces result in optical properties that are different from those of the constituting bulk materials. In the nanoscale regime, the interface effects can be dominant and impact the optical response of devices. Using density functional theory (DFT), the interface effects can be calculated, but DFT is computationally limited to small systems. In this paper, we describe a method to combine DFT with macroscopic methodologies to extract the interface effect on absorption in a consistent and quantifiable manner. The extracted interface effects are an independent parameter and can be applied to more complicated systems. Finally, we demonstrate, using NiSi 2 /Si heterostructures, that by varying the relative volume fractions of interface and bulk, we can tune the spectral range of the heterostructure absorption.

36 MATERIALS SCIENCE↗
DOE OSTI2013

Effects of interface bonding and defects on boron diffusion at Si/SiO{sub 2} interface

We perform first-principles density functional calculations to find the migration pathway and barrier for B diffusion at the Si/SiO{sub 2} interface. For various interface models, in which crystalline α-quartz or amorphous silica (a-SiO{sub 2}) is placed on Si, we examine stable and metastable configurations of B-related defects which play a role in B diffusion. While a substitutional B alone is immobile in Si, it tends to diffuse to the interface via an interstitialcy mechanism in the presence of a self-interstitial and then changes into an interstitial B in oxide via a kick-out mechanism, leaving the self-interstitial at the interface. At the defect-free interface, where bridging O atoms are inserted to remove interface dangling bonds, an interstitial B prefers to intervene between the interface Si and bridging O atoms and subsequently diffuses through the hollow space or along the network of the Si-O-Si bonds in oxide. The overall migration barriers are calculated to be 2.02–2.12 eV at the Si/α-quartz interface, while they lie in the range of 2.04 ± 0.44 eV at the Si/a-SiO{sub 2} interface, similar to that in α-quartz. The migration pathway and barrier are not significantly affected by interface defects such as suboxide bond and O protrusion, while dangling bonds in the suboxide region can increase the migration barrier by about 1.5 eV. The result that the interface generally does not hinder the B diffusion from Si to SiO{sub 2} assists in understanding the underlying mechanism for B segregation which commonly occurs at the Si/SiO{sub 2} interface.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Dynamic Coupling between Electrode Interface and Donor/Acceptor Interface via Charge Dissociation in Organic Solar Cells at Device-Operating Condition

Organic solar cells exhibit both electrode/photovoltaic (E/P) interface and donor/acceptor (D/A) interface in controlling the critical photovoltaic processes. Here, on the basis of the efficient PTB7:PC71BM solar cells, our studies on magneto-photocurrent with external bias provide the first evidence that the E/P interface and D/A interface are dynamically coupled at device-operating condition. Specifically, we observe a significant decrease (90%) in the critical bias required to completely dissociate the charge transfer (CT) states at D/A interface by changing the E/P interface with increased interface dipole field from ZnO to the polyelectrolyte (PFN). The experimental results demonstrate that strong dipole field at the E/P interface can effectively decrease the electron hole binding energy at D/A interface through the enhancement of built-in field applied on CT states. Clearly, our experimental studies provide new insight on the interfacial engineering through addressing the dynamic coupling between E/P interface and D/A interface in organic bulkheterojunction solar cells toward further improvement on photovoltaic efficiencies.

14 SOLAR ENERGY↗
DOE OSTI2014

Atomic and electronic structures of lattice mismatched Cu 2 O/TiO 2 interfaces

Heterojunction interfaces between metal oxides are often highly lattice mismatched. The atomic and electronic structures of such interfaces, however, are not well understood. Here, we have synthesized Cu 2 O/TiO 2 heterojunction thin films with 13% lattice mismatch and studied the interface via experimental methods and large-scale density function theory calculations of supercells containing 1300 atoms. We find that an interface of epitaxial quality is formed via a coincidence site lattice of 8 Cu 2 O unit cells matching 9 TiO 2 unit cells. Calculations reveal the existence of a dislocation core of the O sublattices at the interface and a random arrangement of one layer of interfacial Cu atoms. The interfacial electronic structure is found to be mostly determined by the interfacial Cu distribution, rather than by the O dislocation core. The conduction band minimum and valence band maximum states are spatially separated, and there is no strongly localized state near the core.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2016

Formation mechanism for the nanoscale amorphous interface in pulse-welded Al/Fe bimetallic systems

Pulse or impact welding traditionally has been referred to as “solid-state” welding. By integrating advanced interface characterizations and diffusion calculations, we report that the nanoscale amorphous interface in the pulse-welded Al/Fe bimetallic system is formed by rapid heating and melting of a thin Al layer at the interface, diffusion of iron atoms in the liquid aluminum, and subsequent rapid quenching with diffused iron atoms in solution. This finding challenges the commonly held belief regarding the solid-state nature of the impact-based welding process for dissimilar metals. Elongated ultra-fine grains with high dislocation density and ultra-fine equiaxed grains also are observed in the weld interface vicinity on the steel and aluminum sides, respectively, which further confirms that melting and the subsequent recrystallization occurred on the aluminum side of the interface.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2017

Measurement Error in Atomic-Scale Scanning Transmission Electron Microscopy—Energy-Dispersive X-Ray Spectroscopy (STEM-EDS) Mapping of a Model Oxide Interface

Abstract With the development of affordable aberration correctors, analytical scanning transmission electron microscopy (STEM) studies of complex interfaces can now be conducted at high spatial resolution at laboratories worldwide. Energy-dispersive X-ray spectroscopy (EDS) in particular has grown in popularity, as it enables elemental mapping over a wide range of ionization energies. However, the interpretation of atomically resolved data is greatly complicated by beam–sample interactions that are often overlooked by novice users. Here we describe the practical factors—namely, sample thickness and the choice of ionization edge—that affect the quantification of a model perovskite oxide interface. Our measurements of the same sample, in regions of different thickness, indicate that interface profiles can vary by as much as 2–5 unit cells, depending on the spectral feature. This finding is supported by multislice simulations, which reveal that on-axis maps of even perfectly abrupt interfaces exhibit significant delocalization. Quantification of thicker samples is further complicated by channeling to heavier sites across the interface, as well as an increased signal background. We show that extreme care must be taken to prepare samples to minimize channeling effects and argue that it may not be possible to extract atomically resolved information from many chemical maps.

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

Determining interface properties limiting open-circuit voltage in heterojunction solar cells

The development of new thin-film photovoltaic (PV) absorbers is often hindered by the search for an optimal heterojunction contact; an unoptimized contact may be mistaken for poor quality of the underlying absorber, making it difficult to assess the reasons for poor performance. Therefore, quantifying the loss in device efficiency and open-circuit voltage (V OC ) as a result of the interface is a critical step in evaluating a new material. In this work, we fabricate thin-film PV devices using cuprous oxide (Cu 2 O), with several different n-type heterojunction contacts. Their current-voltage characteristics are measured over a range of temperatures and illumination intensties ( JVTi ). We quantify the loss in V OC due to the interface and determine the effective energy gap at the interface. The effective interface gap measured by JVTi matches the gap measured by X-ray photoelectron spectroscopy, albeit with higher energy resolution and an order of magnitude faster. We discuss potential artifacts in JVTi measurements and areas where analytical models are insufficient. Applying JVTi to complete devices, rather than incomplete material stacks, suggests that it can be a quick, accurate method to assess the loss due to unoptimized interface band offsets in thin-film PV devices.

14 SOLAR ENERGY↗
DOE OSTI2021

Maintaining a Flat Li Surface during the Li Stripping Process via Interface Design

Electroplating has been the main focus in mitigating the dendrite growth on the Li-metal electrode; however, the stripping process is equally critical, since the nonsmooth Li surface during stripping will lead to nonuniform local current density, planting the seeds for dendrite growth. In this paper, density functional theory (DFT) and kinetic Monte Carlo (KMC) techniques were combined to investigate the vacancy evolution in Li interfaced with different solid–electrolyte interphase (SEI) materials. It was found that the lithiophilic interface, such as Li/Li 2 O, repels vacancies into the bulk Li, so Li atoms can quickly fill the Li vacancies near the Li/Li 2 O interface and maintain a smooth Li surface. In contrast, the lithiophobic interface, such as Li/LiF, traps Li vacancies toward the interface, and the accumulated Li vacancies form voids and roughen the surface. The predicted critical stripping current density, below which a smooth Li surface will be maintained, is therefore much faster at the lithiophilic interface than that at the lithiophobic interface. It was further revealed that the lithiophilicity at different SEI or coating materials can be ranked as Li/Li 2 O > Li/LiPON > Li/Li 2 CO 3 > Li/LiF based on the calculated interfacial adhesion and accumulation of electron density at the interface. Furthermore, this suggests that interface and coating design at nanoscale can be effective for maintaining a smooth Li surface during the stripping process, solving another challenge to achieving a dendrite-free Li-metal electrode in both liquid and solid electrolytes.

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

Promoting the cleavage of C-O bonds at the interface between a metal oxide cluster and a Co(0001) support

As a first step toward the rational design of Co-based catalysts with a higher activity and selectivity, we determine how one can activate a C-O bond at the interface between a metal oxide cluster and a Co(0001) support. The hypothesis here is that the metal ions in metal oxide clusters on a Co(0001) support enhance the adsorption of CO and weaken the C-O bond strength, which can then facilitate the dissociation of the CO reactant. To test this hypothesis, we developed three computational models of Ti4O8/Co(0001), Zr4O8/Co(0001), and Mn8O8/Co(0001). We quantify the CO adsorption behavior at the interface sites between an oxide cluster and the Co(0001) support as well as the corresponding IR spectra. We correlate the computed CO stretch frequencies with their CO adsorption energies, as well as the CO stretch frequency with the C-O bond length, and related these findings to the changes in the chemical bonding in the bound CO. The interface is the most favorable site for CO adsorption. Adsorption results in an increase of the C-O bond length and a decrease in its vibrational frequency. From a chemical bonding analysis, the bond order in CO at this site drops from 3 (in the gas phase) to 1. This decrease in bond order is a necessary precursor stage for CO dissociation. The experimental measurements of the corresponding FTIR spectra support this point. The favorability of CO adsorption at the interface sites is due to an electron transfer from the metal ion in the metal oxide cluster to the O atom in CO. We establish a linear relationship between C-O bond length and CO frequency and this relationship is found to be independent of the support, type of metal oxide cluster, or the adsorption site.

Fischer-Tropsch Synthesis, Heterogeneous Catalysis↗
DOE OSTI2017

Potential of Zero Charge and Its Temperature Derivative for Au(111) Electrode|Alkanethiol SAM|1.0 M Aqueous Electrolyte Solution Interfaces: Impact of Electrolyte Solution Ionic Strength and Its Effect on the Structure of the Modified Electrode|Electrolyte Solution Interface

In this study, we demonstrate how small and rapid temperature perturbations (produced by the indirect laser-induced temperature jump (ILIT) technique) of solid metal electrode|electrolyte solution interfaces may be used to determine the potential of zero (total) charge (E pzc ) and its temperature derivative $$\left(\frac{dEpzc}{dT}\right)$$ of Au(111) electrode surfaces modified by alkanethiol self-assembled monolayers in contact with high ionic strength (i.e., 1.0 M) aqueous electrolyte solutions. The E pzc ’s measured for two different types of SAMs (made from either HS(CH 2 ) n-1 CH 3 (5 ≤ n ≤ 12, E pzc = -(0.99 ± 0.12) V vs SSCE) or HS(CH 2 ) n OH (3 ≤ n ≤ 16, E pzc = (0.46 ± 0.22) V vs SSCE)) are considerably different than those measured previously at much lower electrolyte solution ionic strengths. For mixed monolayers made from both HS(CH 2 ) n-1 CH 3 and HS(CH 2 ) n Fc (where Fc refers to ferrocene), the difference in Epzc decreases as a function of the surface concentration of the Fc moiety (i.e., [Fc]), and it completely disappears at a surprisingly small [Fc] (~4.0 × 10 –11 mol cm –2 ). These observations for the Au(111)|hydrophobic (neat and mixed) SAM|aqueous electrolyte solution interfaces, along with the surface potentials (g S ml(dip)) evaluated for the contacting electrolyte solution surfaces of these interfaces, are consistent with a structure for the water molecule components of these surfaces where there is a net orientation of the dipoles of these molecules. Accordingly, the negative (oxygen) ends of these molecules point toward the SAM surface. The positive values of g S ml(dip) evaluated for hydrophilic SAM (e.g., made from HS(CH 2 ) n OH)|aqueous electrolyte solution interfaces) also indicate that the structure of these interfaces is similar to that of the hydrophobic interfaces. However, g S ml(dip) decreases with increasing ionic strength for the hydrophilic interfaces, while it increases with increasing ionic strength for the hydrophobic interfaces. The data (and calculations) reported in the present work and other studies of hydrophobic (and hydrophilic)|aqueous solution interfaces are as yet insufficient to support a complete explanation for the effects of ionic strength observed in the present study. Nevertheless, an analysis based upon the value of $$\left(\frac{dEpzc}{dT}\right)$$ (= (0.51 ± 0.12) mV/K, essentially the same for SAMs made from both HS(CH 2 ) n-1 CH 3 and HS(CH 2 ) n OH), determined in the present study provides a further indication that upon formation of the SAM there is a partial charge transfer of electrons from the relevant gold atoms on the Au(111) surface to the sulfur atoms of the alkanethiols.

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

Probing the electronic properties of the electrified silicon/water interface by combining simulations and experiments.

Silicon (Si) is broadly used in electrochemical and photoelectrochemical devices, where the capacitive and Faradaic reactions at the Si/water interfaces are critical for signal transduction or noise generation. However, probing the electrified Si/water interface at the microscopic level remains a challenging task. Here we focus on hydrogenated Si surfaces in contact with water, relevant to transient electronics and photoelectrochemical modulation of biological cells and tissues. We show that by carrying out first principles molecular dynamics simulations of the Si(100)/water interface in the presence of an electric field we can realistically correlate the computed flat-band potential and tunneling current images at the interface with experimentally measured capacitive and Faradaic currents. Specifically, we validate our simulations in the presence of bias by performing pulsed chronoamperometry measurements on Si wafers in solution. Consistent with prior experiments, our measurements and simulations indicate the presence of voltage-dependent capacitive currents at the interface. We also find that Faradaic currents are weakly dependent on the applied bias, which we relate to surface defects present in newly prepared samples.

Ye, Zifan↗