Modeling of point defects annihilation in multilayered cu/nb composites under irradiation

This work focuses on a mathematical modeling of the response to irradiation of a multilayer composite material. Nonstationary balance equations are utilized to account for production, recombination, transport, and annihilation, or removal, of vacancies and interstitials at interfaces. Although the model developed has general validity, Cu/Nb multilayers are used as case study. Layer thickness, temperature, radiation intensity, and surface recombination coefficients were varied systematically to investigate their effect on point defect annihilation processes at interfaces. It is shown that point defect annihilation at interfaces mostly depends on point defect diffusion. The ability of interfaces to remove point defects can be described by a simple map constructed using only two dimensionless parameters, which provides a general tool to estimate the efficiency of vacancy and interstitial removal in multilayer composite materials

Minority carrier lifetime in silicon photovoltaics : the effect of oxygen precipitation

Single-crystal Czochralski silicon used for photovoltaics is typically supersaturated with interstitial oxygen at temperatures just below the melting point. Oxide precipitates therefore can form during ingot cooling and cell processing, and nucleation sites are typically vacancy-rich regions. Oxygen precipitation gives rise to recombination centres, which can reduce cell efficiencies by as much as 4% (absolute). We have studied the recombination behaviour in p-type and n-type monocrystalline silicon with a range of doping levels intentionally processed to contain oxide precipitates with a range of densities, sizes and morphologies. We analyse injection-dependent minority carrier lifetime measurements to give a full parameterisation of the recombination activity in terms of Shockley–Read–Hall statistics. We intentionally contaminate specimens with iron, and show recombination activity arises from iron segregated to oxide precipitates and surrounding defects. We find that phosphorus diffusion gettering reduces the recombination activity of the precipitates to some extent. We also find that bulk iron is preferentially gettered to the phosphorus diffused layer rather than to oxide precipitates

Point defect dynamics in bcc metals

We present an analysis of the time evolution of self-interstitial atom and vacancy (point defect) populations in pure bcc metals under constant irradiation flux conditions. Mean-field rate equations are developed in parallel to a kinetic Monte Carlo (kMC) model. When only considering the elementary processes of defect production, defect migration, recombination and absorption at sinks, the kMC model and rate equations are shown to be equivalent and the time evolution of the point defect populations is analyzed using simple scaling arguments. We show that the typically large mismatch of the rates of interstitial and vacancy migration in bcc metals can lead to a vacancy population that grows as the square root of time. The vacancy cluster size distribution under both irreversible and reversible attachment can be described by a simple exponential function. We also consider the effect of highly mobile interstitial clusters and apply the model with parameters appropriate for vanadium and $\alpha-$iron.Comment: to appear in Phys. Rev.

Modeling Recombination in Solar Cells

Solar cells are a competitive alternative to nonrenewable energy sources such as fossil fuels. However, the efficiency of these devices is limited by photogenerated carrier recombination. We use a finite difference numerical model to study recombination phenomena in the absorber layer of solar cells including alternate recombination models and the effects of spatial distribution of recombination centers. We compare the effect of using the constant lifetime approximation for recombination to the full Shockley-Read-Hall expression in Silicon solar cells and find that the constant lifetime approximation holds for high defect densities but not for high photon flux densities. Finally, we simulate a defect layer in a thin film solar cell such as CdTe by varying the spatial distribution of defects. We find that this additional complication to the model is equivalent to using an average, constant defect density across the cell

Mechanism of Re precipitation in irradiated W-Re alloys from kinetic Monte Carlo simulations

High-temperature, high-dose, neutron irradiation of W results in the formation of Re-rich clusters at concentrations one order of magnitude lower than the thermodynamic solubility limit. These clusters may eventually transform into brittle W-Re intermetallic phases, which can lead to high levels of hardening and thermal conductivity losses. Standard theories of radiation enhanced diffusion and precipitation cannot explain the formation of these precipitates and so understanding the mechanism by which nonequilibrium clusters form under irradiation is crucial to predict materials degradation and devise mitigation strategies. Here we carry out a thermodynamic study of W-Re alloys and conduct kinetic Monte Carlo simulations of Re cluster formation in irradiated W-2Re alloys using a generalized Hamiltonian for crystals containing point defects parameterized entirely with electronic structure calculations. Our model incorporates recently-gained mechanistic information of mixed-interstitial solute transport, which is seen to control cluster nucleation and growth by forming quasi-spherical nuclei after an average incubation time of 20 s at 1800 K. These nuclei are seen to grow by attracting more mixed interstitials bringing solute atoms, which in turns attracts vacancies leading to recombination and solute agglomeration. The clusters grow to a maximum size of approximately 4-nm radius, and are not fully dense with Re, containing 50% or less near the center. Our simulations are in reasonable agreement with recent atom probe examinations of ion irradiated W-2Re systems at 773 K

Layer-Resolved Ultrafast XUV Measurement of Hole Transport in a Ni-TiO2-Si Photoanode

Metal-oxide-semiconductor junctions are central to most electronic and optoelectronic devices. Here, the element-specificity of broadband extreme ultraviolet (XUV) ultrafast pulses is used to measure the charge transport and recombination kinetics in each layer of a Ni-TiO2-Si junction. After photoexcitation of silicon, holes are inferred to transport from Si to Ni ballistically in ~100 fs, resulting in spectral shifts in the Ni M2,3 XUV edge that are characteristic of holes and the absence of holes initially in TiO2. Meanwhile, the electrons are observed to remain on Si. After picoseconds, the transient hole population on Ni is observed to back-diffuse through the TiO2, shifting the Ti spectrum to higher oxidation state, followed by electron-hole recombination at the Si-TiO2 interface and in the Si bulk. Electrical properties, such as the hole diffusion constant in TiO2 and the initial hole mobility in Si, are fit from these transient spectra and match well with values reported previously