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At least 775 records · Page 43
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A Comparison of RESRAD and GoldSim Models for Assessing Radiological Dose for a RCRA Landfill - 20418

US Ecology Idaho (USEI) operates a Resource Conservation and Recovery Act (RCRA) Subtitle C, Hazardous Waste Treatment, Storage, and Disposal (TSD) Facility on a 640-acre property in Owyhee County, Idaho. USEI accepts a wide variety of RCRA-exempt low activity radioactive wastes, including naturally occurring radioactive material (NORM) and technologically enhanced NORM (TENORM) (USEI 2009). The performance of the landfill with regard to radiological operating permit requirements was previously assessed using a model constructed with the residual radioactivity (RESRAD) computer program, developed by Argonne National Laboratory for the U.S. Department of Energy (DOE). RESRAD supports the evaluation of several environmental transport pathways related to a radionuclide-contaminated soil source term, but it was not conceived as a model for the evaluation of landfill radiological performance. A more comprehensive and realistic model is desired in order to better support submissions to both the State of Idaho's Department of Environmental Quality as well as the U.S. Nuclear Regulatory Commission. A Performance Assessment (PA) computer model was developed using GoldSim software for the USEI RCRA Subtitle C landfill. The RESRAD computer model was specifically developed for calculating soil cleanup criteria and radiological dose and cancer risk from residual radioactive material in soil. To evaluate site-specific conditions, users may select from among a number of available environmental transport and exposure pathways and modify 'default' parameter values. In GoldSim, a user must construct the model 'from scratch.' However, this modeling is facilitated by a number of specialized elements available in GoldSim to support a radiological mass transport model. These include elements for defining radiological decay and ingrowth, container failure and radiological release, advective and diffusive transport, and other processes. Advantages afforded by the use of RESRAD for modeling radiological dose for a RCRA Subtitle C landfill include ease of use and reasonable flexibility in specifying site-specific conditions. GoldSim allows for considerably more flexibility and site-specificity than RESRAD, including evaluation of potentially relevant environmental transport processes not supported in RESRAD. The probabilistic modeling capabilities of GoldSim also far exceed those of RESRAD. The pros and cons of RESRAD and GoldSim for this modeling problem are explored with a focus on identifying approaches and critical factors in identifying the appropriate platform. The capabilities of RESRAD and GoldSim for mathematically modeling the disposal system will be contrasted and compared. For example, the existing RESRAD radiological safety assessment evaluated potentially complete exposure pathways related to infiltration to groundwater and upwards diffusion of radon. Additional transport pathways identified in the USEI Idaho facility Conceptual Site Model include deposition of radon decay products in cover material, root uptake of radionuclides in disposed wastes by native plants, and mixing of cover material by burrowing animals. Results of the two models and how the different transport and dose pathways affect results will be discussed. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2019

Simultaneous numerical representation of soil microsite production and consumption of carbon dioxide, methane, and nitrous oxide using probability distribution functions

Production and consumption of nitrous oxide (N 2 O), methane (CH 4 ), and carbon dioxide (CO 2 ) are affected by complex interactions of temperature, moisture, and substrate supply, which are further complicated by spatial heterogeneity of the soil matrix. This microsite heterogeneity is often invoked to explain non-normal distributions of greenhouse gas (GHG) fluxes, also known as hot spots and hot moments. To advance numerical simulation of these belowground processes, we expanded the Dual Arrhenius and Michaelis-Menten (DAMM) model, to apply it consistently for all three GHGs with respect to the biophysical processes of production, consumption, and diffusion within the soil, including the contrasting effects of oxygen (O 2 ) as substrate or inhibitor for each process. High-frequency chamber-based measurements of all three GHGs at the Howland Forest (ME, USA) were used to parameterize the model using a multiple constraint approach. The area under a soil chamber is partitioned according to a bivariate lognormal probability distribution function (PDF) of carbon (C) and water content across a range of microsites, which leads to a PDF of heterotrophic respiration and O 2 consumption among microsites. Linking microsite consumption of O 2 with a diffusion model generates a broad range of microsite concentrations of O 2 , which then determines the PDF of microsites that produce or consume CH 4 and N 2 O, such that a range of microsites occurs with both positive and negative signs for net CH 4 and N 2 O flux. Results demonstrate that it is numerically feasible for microsites of N 2 O reduction and CH 4 oxidation to co-occur under a single chamber, thus explaining occasional measurement of simultaneous uptake of both gases. Simultaneous simulation of all three GHGs in a parsimonious modeling framework is challenging, however it increases confidence that agreement between simulations and measurements is based on skillful numerical representation of processes across a heterogeneous environment.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2014

Thermal diffusion segregation of an impurity in a driven granular fluid

We study segregation of an impurity in a driven granular fluid under two types of steady states. In the first state, the granular gas is driven by a stochastic volume force field with a Fourier-type profile while in the second state, the granular gas is sheared in such a way that inelastic cooling is balanced by viscous heating. We compare theoretical results derived from a solution of the (inelastic) Boltzmann equation at Navier-Stokes (NS) order with those obtained from the Direct Monte Carlo simulation (DSMC) method and molecular dynamics (MD) simulations. Good agreement is found between theory and simulation, which provides strong evidence of the reliability of NS granular hydrodynamics for these steady states (including the dynamics of the impurity), even at high inelasticity. In addition, preliminary results for thermal diffusion in granular fluids at moderate densities are also presented. As for dilute gases, excellent agreement is also found in this more general case.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Establishment of a Vertically Integrated Domestic Manufacturing Process for Production of Substrates Needed for Manufacture of Gas Diffusion Layers

In this project, AvCarb, LLC evaluated the baseline performance metrics of commercial carbon veils and their corresponding Gas Diffusion Layers (GDLs) with the goal of establishing an optimized, vertically integrated production system for wet-laid nonwoven substrates used in gas diffusion media for electrochemical energy storage and conversion devices. Mechanical testing and microstructural characterization were conducted and used to develop a multiscale computational model capable of simulating and predicting the performance of GDLs in fuel cells. Although the project successfully generated foundational transport and modeling data, it was terminated prior to identifying the critical GDL design parameters necessary for full optimization. The program aimed to improve carbon veil fabrication through enhanced fiber dispersion, fiber-fiber adhesion control, and improved web formation, enabling the production of high-quality, uniform substrates. Simulations were intended to guide mixing and solution delivery system design and process conditions, followed by production-scale trials to evaluate fiber dispersion, web uniformity, and mechanical robustness. At full deployment, the proposed production line would have been capable of producing approximately 650,000 m² of carbon veil annually. This capability remains strategically important, as the United States currently lacks a domestic source of wet-laid nonwoven carbon substrates that satisfy the stringent quality requirements for fuel-cell GDLs and electrolyzers representing an ongoing supply-chain vulnerability. Beyond supply-chain benefits, the project established a robust benchmarking dataset for existing commercial carbon veils while advancing next-generation material concepts targeting improved performance and manufacturing consistency.

Olson, Cynthia Lemay↗
DOE OSTI2014

Graphene chemical vapor deposition at very low pressure: The impact of substrate surface self-diffusion in domain shape

The initial stages of graphene chemical vapor deposition at very low pressures (<10{sup −5 }Torr) were investigated. The growth of large graphene domains (∼up to 100 μm) at very high rates (up to 3 μm{sup 2} s{sup −1}) has been achieved in a cold-wall reactor using a liquid carbon precursor. For high temperature growth (>900 °C), graphene grain shape and symmetry were found to depend on the underlying symmetry of the Cu crystal, whereas for lower temperatures (<900 °C), mostly rounded grains are observed. The temperature dependence of graphene nucleation density was determined, displaying two thermally activated regimes, with activation energy values of 6 ± 1 eV for temperatures ranging from 900 °C to 960 °C and 9 ± 1 eV for temperatures above 960 °C. The comparison of such dependence with the temperature dependence of Cu surface self-diffusion suggests that graphene growth at high temperatures and low pressures is strongly influenced by copper surface rearrangement. We propose a model that incorporates Cu surface self-diffusion as an essential process to explain the orientation correlation between graphene and Cu crystals, and which can clarify the difference generally observed between graphene domain shapes in atmospheric-pressure and low-pressure chemical vapor deposition.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Deterministic doping and the exploration of spin qubits

Deterministic doping by single ion implantation, the precise placement of individual dopant atoms into devices, is a path for the realization of quantum computer test structures where quantum bits (qubits) are based on electron and nuclear spins of donors or color centers. We present a donor - quantum dot type qubit architecture and discuss the use of medium and highly charged ions extracted from an Electron Beam Ion Trap/Source (EBIT/S) for deterministic doping. EBIT/S are attractive for the formation of qubit test structures due to the relatively low emittance of ion beams from an EBIT/S and due to the potential energy associated with the ions' charge state, which can aid single ion impact detection. Following ion implantation, dopant specific diffusion mechanisms during device processing affect the placement accuracy and coherence properties of donor spin qubits. For bismuth, range straggling is minimal but its relatively low solubility in silicon limits thermal budgets for the formation of qubit test structures.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Tuning domain size and crystallinity in isoindigo/PCBM organic solar cells via solution shearing

Despite having achieved the long sought-after performance of 10% power conversion efficiency, high performance organic photovoltaics (OPVs) are still mostly constrained to lab scale devices fabricated by spin coating. Efforts to produce printed OPVs lag considerably behind, and the sensitivity to different fabrication methods highlights the need to develop a comprehensive understanding of the processing-morphology relationship in printing methods. Here we present a systematic experimental investigation of a model low bandgap polymer/fullerene system, poly-isoindigo thienothiophene/PC 61 BM, using a lab-scale analogue to roll-to-roll coating as the fabrication tool in order to understand the impact of processing parameters on morphological evolution. We report that domain size and polymer crystallinity can be tuned by a factor of two by controlling the temperature and coating speed. Lower fabrication temperature simultaneously decreased the phase separation domain size and increased the relative degree of crystallinity in those domains, leading to improved photocurrent. We conclude that domain size in isoindigo/PCBM is dictated by spontaneous phase separation rather than crystal nucleation and growth. Moreover we present a model to describe the temperature dependence of domain size formation in our system, which demonstrates that morphology is not necessarily strictly dependent on the evaporation rate, but rather on the interplay between evaporation and diffusion during the printing process.

14 SOLAR ENERGY↗
DOE OSTI2015

COOL CORE CLUSTERS FROM COSMOLOGICAL SIMULATIONS

We present results obtained from a set of cosmological hydrodynamic simulations of galaxy clusters, aimed at comparing predictions with observational data on the diversity between cool-core (CC) and non-cool-core (NCC) clusters. Our simulations include the effects of stellar and active galactic nucleus (AGN) feedback and are based on an improved version of the smoothed particle hydrodynamics code GADGET-3, which ameliorates gas mixing and better captures gas-dynamical instabilities by including a suitable artificial thermal diffusion. In this Letter, we focus our analysis on the entropy profiles, the primary diagnostic we used to classify the degree of cool-coreness of clusters, and the iron profiles. In keeping with observations, our simulated clusters display a variety of behaviors in entropy profiles: they range from steadily decreasing profiles at small radii, characteristic of CC systems, to nearly flat core isentropic profiles, characteristic of NCC systems. Using observational criteria to distinguish between the two classes of objects, we find that they occur in similar proportions in both simulations and observations. Furthermore, we also find that simulated CC clusters have profiles of iron abundance that are steeper than those of NCC clusters, which is also in agreement with observational results. We show that the capability of our simulations to generate a realistic CC structure in the cluster population is due to AGN feedback and artificial thermal diffusion: their combined action allows us to naturally distribute the energy extracted from super-massive black holes and to compensate for the radiative losses of low-entropy gas with short cooling time residing in the cluster core.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Diffusion, atomic transport, and ordering in Al-Zr alloys: FCC and liquid phases

Additive manufacturing of materials with controlled microstructure demands knowledge of atomic scale properties near the solid-liquid transition state. Many of these properties are not affordable by experimental techniques and computer modeling is the possible solution to the problem. In this paper, we present the results of an extended atomistic study of intrinsic atomic transport due to vacancy diffusion in FCC and L12 solid phases and diffusion in the liquid phase of Al-Zr alloys. A deceleration of the overall self-diffusion was observed when Zr was added to Al. The effect was stronger in the solid and weaker in the liquid. Additionally, the effect was strongly temperature dependent in the solid phases, but not in the liquid. Atomic transport was chemically biased: transport of Zr atoms was significantly slower than that of Al atoms, and this bias effect was stronger in the solid phases. The overall diffusion and chemical ordering processes in the liquid state were five to six orders in magnitude faster than in the solid. Chemical short-range order parameters in the liquid saturated at values close to those in the ordered L12 structure of Al3Zr. Chemical and structural ordering in the solid phases was negligible over the modeled microsecond time scale. Here, the results are discussed in view of optimizing additive manufacturing parameters for the controlled formation of metastable L1 2 precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Sluggish Diffusion of Cations in CeO 2 Probed through Molecular Dynamics and Metadynamics Simulations

Cation diffusion in fluorite‐structured CeO 2 , though far slower than anion diffusion, is an important, high‐temperature process because it governs diverse fabrication and degradation phenomena. Herein, cation diffusion is studied by means of classical molecular dynamics and metadynamics simulations. Three different mechanisms are examined: migration involving an isolated cerium vacancy, migration involving a cerium vacancy in a defect associate with an oxygen vacancy, and migration involving a cation divacancy. For each mechanism, defect diffusion coefficients are calculated as a function of temperature, from which the respective activation enthalpy of defect migration is obtained. Through comparisons with experimental cation diffusion data (specifically, of the absolute magnitude of the cation diffusivity as well as its activation enthalpy), it is concluded that cation diffusion takes place predominantly neither by isolated vacancies nor by cation vacancy–oxygen vacancy associates but by cation divacancies.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Role of Wadsley Defects and Cation Disorder to Enhance MoNb 12 O 33 Diffusion

Wadsley-Roth (WR) niobates have emerged as high-rate anode materials that can combine rapid ionic diffusion with good electronic conductivity. WR compounds have been defect-enhanced by limited annealing, however, such materials often contain multiple types of defects. In particular, both Wadsley defects (variable block size) and transition metal disorder have the potential to modify transport rates, however the corresponding effects are not well understood mechanistically. Here, MoNb 12 O 33 (MNO) was calcined at two different temperatures to compare a defect-rich condition (MNO-800) with a proximal order-rich condition (MNO-900) as assessed through XRD, XANES, EXAFS, and STEM characterizations. Galvanostatically cycled lithium half cells of MNO-800 exhibited additional capacity (307 mAhg −1 at 0.1C, 4.66% higher) and improved high-rate capacity of 200 mAhg −1 at 10C. ICI-based overpotential analysis identified solid state diffusion as the dominant rate limiting process where MNO-800 correspondingly exhibited ∼3X faster capacity-weighted diffusivity. A machine-learning interatomic potential was trained to density functional theory and then applied with molecular dynamics (MLIP-MD) to examine the possible roles of Wadsley defects and transition metal disorder. For both defect-types, Li was found to populate and activate fast diffusion paths from window sites at lower extents of lithiation as compared to the order-rich model.

defect↗
DOE OSTI2022

Direct and Sensitive Electrochemical Evaluation of Pramipexole Using Graphitic Carbon Nitride (gCN) Sensor

Pramipexole (PMXL) belongs to the benzothiazole class of aromatic compounds and is used in treating Parkinson’s disease; however, overdosage leads to some abnormal effects that could trigger severe side effects. Therefore, it demands a sensitive analytical tool for trace level detection. In this work, we successfully developed an electrochemical sensor for the trace level detection of PMXL, using the voltammetric method. For the analysis, graphitic carbon nitride (gCN) was opted and synthesized by using a high-temperature thermal condensation method. The synthesized nanoparticles were employed for surface characterization, using transmission electron microscopy (TEM), X-ray diffraction (XRD), and atomic force microscopy (AFM) techniques. The electrochemical characterization of the material was evaluated by using the electrochemical impedance spectroscopy (EIS) technique to evaluate the solution–electrode interface property. The cyclic voltammetry (CV) behavior of PMXL displayed an anodic peak in the forward scan, indicating that PMXL underwent electrooxidation, and an enhanced detection peak with lower detection potential was achieved for gCN-modified carbon paste electrode (gCN·CPE). The influence of different parameters on the electrochemical behavior was analyzed, revealing the diffusion governing the electrode process with an equal number of hydronium ions and electron involvement. For the fabricated gCN·CPE, good linearity range was noticed from 0.05 to 500 µM, and a lower detection limit (L D ) of 0.012 µM was achieved for the selected concentration range (0.5 to 30 µM). Selectivity of the electrode in PMXL detection was investigated by conducting an interference study, while the tablet sample analysis demonstrates the sensitive and real-time application of the electrode. The good recovery values for the analysis illustrate the efficiency of the electrode for PMXL analysis.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Indium segregation during III–V quantum wire and quantum dot formation on patterned substrates

We report a model for metalorganic vapor-phase epitaxy on non-planar substrates, specifically V-grooves and pyramidal recesses, which we apply to the growth of InGaAs nanostructures. This model—based on a set of coupled reaction-diffusion equations, one for each facet in the system—accounts for the facet-dependence of all kinetic processes (e.g., precursor decomposition, adatom diffusion, and adatom lifetimes) and has been previously applied to account for the temperature-, concentration-, and temporal-dependence of AlGaAs nanostructures on GaAs (111)B surfaces with V-grooves and pyramidal recesses. In the present study, the growth of In{sub 0.12}Ga{sub 0.88}As quantum wires at the bottom of V-grooves is used to determine a set of optimized kinetic parameters. Based on these parameters, we have modeled the growth of In{sub 0.25}Ga{sub 0.75}As nanostructures formed in pyramidal site-controlled quantum-dot systems, successfully producing a qualitative explanation for the temperature-dependence of their optical properties, which have been reported in previous studies. Finally, we present scanning electron and cross-sectional atomic force microscopy images which show previously unreported facetting at the bottom of the pyramidal recesses that allow quantum dot formation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2015

Quasi-isochronous muon collection channels

Intense muon beams have many potential commercial and scientific applications, ranging from low-energy investigations of the basic properties of matter using spin resonance to large energy-frontier muon colliders. However, muons originate from a tertiary process that produces a diffuse swarm. To make useful beams, the swarm must be rapidly captured and cooled before the muons decay. In this STTR project a promising new concept for the collection and cooling of muon beams to increase their intensity and reduce their emittances was investigated, namely, the use of a nearly isochronous helical cooling channel (HCC) to facilitate capture of the muons into RF bunches. The muon beam can then be cooled quickly and coalesced efficiently to optimize the luminosity of a muon collider, or could provide compressed muon beams for other applications. Optimal ways to integrate such a subsystem into the rest of a muon collection and cooling system, for collider and other applications, were developed by analysis and simulation. The application of quasi-isochronous helical cooling channels (QIHCC) for RF capture of muon beams was developed. Innovative design concepts for a channel incorporating straight solenoids, a matching section, and an HCC, including RF and absorber, were developed, and its subsystems were simulated. Additionally, a procedure that uses an HCC to combine bunches for a muon collider was invented and simulated. Difficult design aspects such as matching sections between subsystems and intensity-dependent effects were addressed. The bunch recombination procedure was developed into a complete design with 3-D simulations. Bright muon beams are needed for many commercial and scientific reasons. Potential commercial applications include low-dose radiography, muon catalyzed fusion, and the use of muon beams to screen cargo containers for homeland security. Scientific uses include low energy beams for rare process searches, muon spin resonance applications, muon beams for neutrino factories, and muon colliders as Higgs factories or energy-frontier discovery machines.

43 PARTICLE ACCELERATORS↗
DOE OSTI2025

Generalizable Porous Aromatic Framework‐Included Polymer Membranes for Diffusion‐Enhanced Gas Separations

Industrial separation processes account for 10-15% of global energy consumption. Membrane-based processes are less energy-intensive than traditional gas separation technologies; however, enhanced material separation performance and stability for numerous gas mixtures are needed for widespread industrial adoption. This work presents a generalizable strategy for preparing mixed-matrix gas separation membranes exceeding the performance upper bounds of existing polymer membranes for a wide variety of industrial gases. By incorporating robust porous aromatic framework (PAF) particles into various dense commercial polymer matrices, gas diffusivity and solubility can be enhanced. For diverse gas mixtures (e.g., CO2/N2, O2/N2, He/CH4, H2/N2, and C2H4/C2H6), the resulting composite membranes exhibit enhanced gas permeabilities-by as much as 520%-and largely unchanged selectivities even after 6 years of aging under simulated flue gas conditions. These improvements arise from the ultrahigh porosity, excellent chemical compatibility, and unique physicochemical properties of the embedded PAF particles. Functionalizing the PAFs with polyamines also enables composite membranes that achieve among the highest reported performances against plasticization, a common obstacle in commercializing gas separation membranes. Significantly, the PAF-1 particles are readily dispersible in various common membrane casting solvents, suggesting their broader utility as a filler for designing high-performance membranes for many industrial gas separations.

Uliana, Adam A↗
DOE OSTI2022

Development of a co-anneal process for double-side TOPCon precursor fabricated by ex-situ POCI3 and APCVD boron diffusion

The aim of this study was to develop a simple and industrially attractive co-anneal process to fabricate a high-quality DS-TOPCon precursor with textured n-TOPCon on front and planar p- TOPCon on rear by ex-situ POCI3 and APCVD boron diffusion. This requires only one high temperature anneal with no additional masking steps. Excellent iVOC of 733mV and iFF of ~86% were achieved after SiNX passivation on both sides, prior to contact firing. Our device modeling projects that this precursor in combination with a manufacturing-friendly poly-Si patterning technique on front can enable> 25% DS-TOPCon cells at low-cost.

APCVD↗
DOE OSTI2016

Push-pull tracer tests: Their information content and use for characterizing non-Fickian, mobile-immobile behavior: INFORMATION CONTENT OF PUSH-PULL TESTS

Path reversibility and radial symmetry are often assumed in push-pull tracer test analysis. In reality, heterogeneous flow fields mean that both assumptions are idealizations. In this paper, to understand their impact, we perform a parametric study which quantifies the scattering effects of ambient flow, local-scale dispersion, and velocity field heterogeneity on push-pull breakthrough curves and compares them to the effects of mobile-immobile mass transfer (MIMT) processes including sorption and diffusion into secondary porosity. We identify specific circumstances in which MIMT overwhelmingly determines the breakthrough curve, which may then be considered uninformative about drift and local-scale dispersion. Assuming path reversibility, we develop a continuous-time-random-walk-based interpretation framework which is flow-field-agnostic and well suited to quantifying MIMT. Adopting this perspective, we show that the radial flow assumption is often harmless: to the extent that solute paths are reversible, the breakthrough curve is uninformative about velocity field heterogeneity. Our interpretation method determines a mapping function (i.e., subordinator) from travel time in the absence of MIMT to travel time in its presence. A mathematical theory allowing this function to be directly “plugged into” an existing Laplace-domain transport model to incorporate MIMT is presented and demonstrated. Algorithms implementing the calibration are presented and applied to interpretation of data from a push-pull test performed in a heterogeneous environment. A successful four-parameter fit is obtained, of comparable fidelity to one obtained using a million-node 3-D numerical model. In conclusion, we demonstrate analytically and numerically how push-pull tests quantifying MIMT are sensitive to remobilization, but not immobilization, kinetics.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

X-Ray and Electron Spectroscopy of the CdS/(Ag,Cu)(In,Ga)Se 2 Interface With RbF Treatment

The chemical and electronic structure of the CdS/(Ag,Cu)(In,Ga)Se 2 (CdS/ACIGSe) interface for thin-film solar cells, involving an absorber with a bulk [Ag]/([Ag]+[Cu]) (AAC) ratio of 0.06, a state-of-the-art RbF post-deposition treatment (PDT), and a chemical-bath deposited CdS buffer layer, is studied. To gain a detailed and depth-resolved picture of the CdS/ACIGSe interface, synchrotron- and laboratory-based hard X-ray, soft X-ray, and UV photoelectron spectroscopy, inverse photoemission spectroscopy, and X-ray emission spectroscopy are combined. Compared to the bulk of the absorber, a Cu- and Ga-poor ACIGSe surface is found, with a slightly increased AAC ratio. Strong evidence of a Rb–In–Se species (possibly with some Ag) at the absorber surface is compiled, with a corresponding band gap of 2.79 ± 0.12 eV. This finding is in clear contrast to comparable Ag-free Cu(In,Ga)Se 2 absorbers with RbF-PDT. The Rb–In–Se surface species is not removed by the (wet-chemical) CdS deposition process, while some Se diffuses into the CdS layer and segregates at its surface. The CdS buffer layer shows a band gap of 2.48 ± 0.12 eV, and a cliff (≈ -0.4 eV) is determined in the conduction band alignment at the interface between the Rb–In–Se species and the CdS buffer.

36 MATERIALS SCIENCE↗