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Site-controlled formation of single Si nanocrystals in a buried SiO <sub/>2</sub> matrix using ion beam mixing
摘要： For future nanoelectronic devices – such as room-temperature single electron transistors – the site-controlled formation of single Si nanocrystals (NCs) is a crucial prerequisite. Here, we report an approach to fabricate single Si NCs via medium-energy Si+ or Ne+ ion beam mixing of Si into a buried SiO2 layer followed by thermally activated phase separation. Binary collision approximation and kinetic Monte Carlo methods are conducted to gain atomistic insight into the influence of relevant experimental parameters on the Si NC formation process. Energy-filtered transmission electron microscopy is performed to obtain quantitative values on the Si NC size and distribution in dependence of the layer stack geometry, ion fluence and thermal budget. Employing a focused Ne+ beam from a helium ion microscope, we demonstrate site-controlled self-assembly of single Si NCs. Line irradiation with a fluence of 3000 Ne+/nm2 and a line width of 4 nm leads to the formation of a chain of Si NCs, and a single NC with 2.2 nm diameter is subsequently isolated and visualized in a few nanometer thin lamella prepared by a focused ion beam (FIB). The Si NC is centered between the SiO2 layers and perpendicular to the incident Ne+ beam.
关键词： phase separation,Monte Carlo simulations,single electron transistor,ion beam mixing,helium ion microscopy
更新于2025-11-21 11:20:48
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Effect of exciton diffusion on the triplet-triplet annihilation rate in organic semiconductor host-guest systems
摘要： We study the contribution of triplet exciton diffusion to the efficiency loss resulting from F?rster-type triplet-triplet annihilation (TTA) in organic phosphorescent semiconductor host-guest systems, using kinetic Monte Carlo (KMC) simulations. Our study focusses on diffusion due to F?rster-type guest-guest transfer, but includes also a comparison with simulation results for the case of Dexter-type guest-guest transfer. The simulations are carried out for a wide range of F?rster radii, and for guest concentrations up to 100 mol%, with the purpose to support analyses of time-resolved photoluminescence experiments probing TTA. We find that the relative contribution of diffusion to the TTA-induced efficiency loss may be deduced quite accurately from a quantitative experimental measure for the shape of the time-dependent photoluminescence intensity, the so-called r ratio. For small guest concentrations and F?rster radii that are most relevant to organic light-emitting diodes (OLEDs), the diffusion contribution is in general quite small. Under these weak-diffusion conditions, the absolute diffusion contribution to the TTA-induced efficiency loss can be understood quantitatively using a capture radius formalism. The effective guest-guest diffusion coefficient that follows from the TTA simulations, using the capture radius formalism, agrees well with the diffusion coefficient that follows from direct KMC diffusion simulations. The simulations reveal that the diffusion coefficient is strongly affected by the randomness of the distribution of guest molecule locations.
关键词： OLEDs,photoluminescence,kinetic Monte Carlo simulations,Dexter transfer,organic semiconductors,triplet-triplet annihilation,exciton diffusion,host-guest systems,F?rster transfer
更新于2025-09-23 15:23:52
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Development of a predictive capability of short-pulse laser-driven broadband x-ray radiography
摘要： High intensity, short-pulse laser interaction with a solid metal target produces broadband hard x rays potentially for various applications of x-ray radiography. Here experimental benchmarking of numerical modelling for short-pulse laser-driven broadband x-ray radiography is presented. Angular dependent x-ray spectra are first calculated with a hybrid particle-in-cell code, Large Scale Plasma (LSP), using fast electron parameters inferred from an analysis of measured bremsstrahlung signals. Subsequently, a calculated x-ray spectrum in the direction of radiography is used in photon transport calculations using a Monte Carlo code, Particle and Heavy Ion Transport code System (PHITS), to simulate a radiographic image including a modelled 3D test object, an x-ray attenuation filter and an image plate detector. Simulated radiographic images are compared with measurements obtained in an experiment using a 50-TW Leopard short-pulse laser at the University of Nevada Reno. Results show that simulations reproduce the experimental images well for three different attenuation filters (plastic, aluminium, and brass), while one-dimensional transmission profiles for the plastic and aluminium filters are quantitatively in good agreement. The modelling approach established in this work could be used as a predictive tool to simulate radiographic images of complex 3D solid objects at any arbitrary angular position or to optimize experimental components such as the source spectrum, x-ray attenuation filters and a detector type depending on a radiographic object without carrying out radiographic experiments.
关键词： Monte Carlo simulations,hybrid particle-in-cell,broadband x-ray radiography,short-pulse laser-produced x rays
更新于2025-09-23 15:21:01
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On the imprecisions that may be induced when applying the Blaugrund approximation for the analysis of Doppler-shift attenuation lifetime measurements
摘要： It is shown that the Blaugrund approximation could have led to some imprecise lifetime determinations in the past which used the Doppler-shift attenuation method (DSAM). Comparison with Monte Carlo simulations of the slowing-down process show that there is not an easy way to judge using them on the reliability of old data.
关键词： Lineshapes analysis in DSAM measurements,Monte Carlo simulations,Lifetime determination,Blaugrund approximation
更新于2025-09-23 15:21:01
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: <i>Ab initio</i> and Monte Carlo approaches
摘要： The effects of nonmagnetic impurity doping on magnetic and ferroelectric properties of multiferroic delafossite CuCrO2 are investigated by means of density functional theory calculations and Monte Carlo simulations. Density functional theory calculations show that replacing up to 30% of Cr3+ ions by Ga3+ ones does not significantly affect the remaining Cr-Cr superexchange interactions. Monte Carlo simulations show that CuCr1?xGaxO2 preserves its magnetoelectric properties up to x ≈ 0.15 with a spiral ordering, while it becomes disordered at higher fractions. Antiferromagnetic transition shifts towards lower temperatures with increasing x and eventually disappears at x ≈ 0.2. Our simulations show that Ga3+ doping increases the Curie-Weiss temperature of CuCr1?xGaxO2, which agrees well with experimental observations. Moreover, our results show that the incommensurate ground-state configuration is destabilized by Ga3+ doping under zero applied field associated with an increase of frustration. Finally, coupling between noncollinear magnetic ordering and electric field is reported for x ≤ 0.15 through simulating P -E hysteresis loops, which leads to ferroelectricity in the extended inverse Dzyaloshinskii-Moriya model.
关键词： CuCrO2,multiferroic,Monte Carlo simulations,ferroelectric properties,magnetic properties,density functional theory,delafossite,Ga doping
更新于2025-09-23 15:21:01
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Synthesis of “lotus root”-like mesoporous titanium dioxide and its effects on UV response to aconitine release
摘要： Mesoporous titanium dioxide with a “lotus root”-like structure was synthesized for the first time using an improved template-free method. The structure has a BET (Brunauer Emmett Teller) surface area of 688.11 m2/g, a pore volume of 0.743 cm3/g, and a pore size of 3.59 nm. Aconitine, a botanical insecticide, could be loaded onto the mesoporous titanium dioxide via simply soaking the structure and had a maximum loading of 17.6 %. UV spectroscopy was utilized to explore the drug release behaviors, and the results showed that aconitine-loaded mesoporous titanium dioxide particles UV irradiated could successfully release aconitine with a release rate of 46.24%, which was significantly higher than the samples lacking UV irradiation (36.80%). Meanwhile, the release rate of aconitine (48.94 %) for pH 5.5 was significantly higher than that for pH 7.0 (42.09 %). The results of microcalorimetry revealed that both the enthalpy change (?H) and entropy change (?S) were negative (?H < 0, ?S < 0) for the whole process of aconitine loading onto the “lotus root”-like mesoporous titanium dioxide support. Hydrogen bonding was the driving force for drug loading, and this was also verified using Monte Carlo simulations. These results show that the “lotus root”-like mesoporous titanium dioxide material has some potential applications such as the storage and use of plant pesticides.
关键词： “Lotus root”-like mesoporous titanium dioxide,Monte Carlo simulations,hydrogen bonding,UV-responsed drug release
更新于2025-09-23 15:21:01
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Experimentally Calibrated Kinetic Monte Carlo Model Reproduces Organic Solar Cell Currenta??Voltage Curve
摘要： Kinetic Monte Carlo simulations are used to describe the current-voltage characteristics of an organic bulk heterojunction solar cell. Excellent agreement between model and experiment is obtained by calibrating the injection barriers, the blend morphology and the charge transfer recombination rate with data from independent measurement techniques.
关键词： organic photovoltaics,charge recombination,Kinetic Monte Carlo simulations,morphology,charge injection
更新于2025-09-23 15:19:57
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RBS/C, XRR, and XRD Studies of Damage Buildup in Er‐Implanted ZnO
摘要： Accumulation and transformation of defects formed in bulk ZnO crystals at room temperature upon 300 keV Er ions bombardment have been thoroughly examined using complementary techniques: Rutherford Backscattering Spectrometry in ion Channeling mode (RBS/C), X-Ray Reflectivity (XRR), and X-Ray Diffraction (XRD). Evaluation of RBS/C spectra has been performed using Monte Carlo (MC) simulations (McChasy software). Two defect types have been indicated: point defects (randomly displaced atoms, RDA) and extended ones (edge dislocations, DIS). Depth-distributions of RDA and DIS turned out to be shifted toward deeper regions of ZnO crystals (relative to Er-ions range) while DIS are localized even deeper than RDA. The MC simulations reveal three regions of defects accumulation separated by two regions of rapid defects transformation occurring at a certain critical Er fluence. Strain, suggested to be a driving force of defect transformation, has been determined using simulations of the XRD profiles based on the dynamical theory of X-ray diffraction (MROX software). The presented research can help to better understand the interaction between impurity Er ions and ZnO target atoms during the implantation process. Hence, implantation conditions, for example, for luminescence purpose may now be more efficiently chosen based on the results discussed.
关键词： Monte Carlo simulations,defects analysis,X-ray reflectivity,ion channeling,dynamical theory of X-ray diffraction
更新于2025-09-23 15:19:57
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A depolarisation lidar-based method for the determination of liquid-cloud microphysical properties
摘要： The fact that polarisation lidars measure a depolarisation signal in liquid clouds due to the occurrence of multiple scattering is well known. The degree of measured depolarisation depends on the lidar characteristics (e.g. wavelength and receiver field of view) as well as the cloud macrophysical (e.g. cloud-base altitude) and microphysical (e.g. effective radius, liquid water content) properties. Efforts seeking to use depolarisation information in a quantitative manner to retrieve cloud properties have been undertaken with, arguably, limited practical success. In this work we present a retrieval procedure applicable to clouds with (quasi-)linear liquid water content (LWC) profiles and (quasi-)constant cloud-droplet number density in the cloud-base region. Thus limiting the applicability of the procedure allows us to reduce the cloud variables to two parameters (namely the derivative of the liquid water content with height and the extinction at a fixed distance above cloud base). This simplification, in turn, allows us to employ a fast and robust optimal-estimation inversion using pre-computed look-up tables produced using extensive lidar Monte Carlo (MC) multiple-scattering simulations. In this paper, we describe the theory behind the inversion procedure and successfully apply it to simulated observations based on large-eddy simulation (LES) model output. The inversion procedure is then applied to actual depolarisation lidar data corresponding to a range of cases taken from the Cabauw measurement site in the central Netherlands. The lidar results were then used to predict the corresponding cloud-base region radar reflectivities. In non-drizzling condition, it was found that the lidar inversion results can be used to predict the observed radar reflectivities with an accuracy within the radar calibration uncertainty (2–3 dBZ). This result strongly supports the accuracy of the lidar inversion results. Results of a comparison between ground-based aerosol number concentration and lidar-derived cloud-droplet number densities are also presented and discussed. The observed relationship between the two quantities is seen to be consistent with the results of previous studies based on aircraft-based in situ measurements.
关键词： Monte Carlo simulations,cloud-base region,aerosol-cloud interactions,retrieval procedure,depolarisation lidar,liquid-cloud microphysical properties,multiple scattering,radar reflectivity
更新于2025-09-19 17:15:36
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Shaping of a laser-accelerated proton beam for radiobiology applications via genetic algorithm
摘要： Laser-accelerated protons have a great potential for innovative experiments in radiation biology due to the sub-picosecond pulse duration and high dose rate achievable. However, the broad angular divergence makes them not optimal for applications with stringent requirements on dose homogeneity and total flux at the irradiated target. The strategy otherwise adopted to increase the homogeneity is to increase the distance between the source and the irradiation plane or to spread the beam with flat scattering systems or through the transport system itself. Such methods considerably reduce the proton flux and are not optimal for laser-accelerated protons. In this paper we demonstrate the use of a Genetic Algorithm (GA) to design an optimal non-flat scattering system to shape the beam and efficiently flatten the transversal dose distribution at the irradiated target. The system is placed in the magnetic transport system to take advantage of the presence of chromatic focusing elements to further mix the proton trajectories. The effect of a flat scattering system placed after the transport system is also presented for comparison. The general structure of the GA and its application to the shaping of a laser-accelerated proton beam are presented, as well as its application to the optimisation of dose distribution in a water target in air.
关键词： Genetic algorithm,Beam shaping,Laser-driven protons,Monte Carlo simulations,Dose optimisation
更新于2025-09-16 10:30:52