Molecular dynamics simulations of cluster impacts on solid targets: implantation, surface modification, and sputtering

Aoki, Takaaki

doi:10.1007/s10825-013-0504-5

Cited by 32 publications

(13 citation statements)

References 49 publications

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“…The cluster collision is followed by its disaggregation and the release of its energy to the material surface. Molecular dynamics simulations on cluster collisions have shown that, despite the high sputtering rates, the impact of large argon clusters ( n > 1000) on organic layers is associated with a weak penetration of Ar atoms, i.e., a restrained in-depth damaging of the material [ 19 , 20 ].…”

Section: Introductionmentioning

confidence: 99%

Hybrid Perovskites Depth Profiling with Variable-Size Argon Clusters and Monatomic Ions Beams

et al. 2019

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Ion beam depth profiling is increasingly used to investigate layers and interfaces in complex multilayered devices, including solar cells. This approach is particularly challenging on hybrid perovskite layers and perovskite solar cells because of the presence of organic/inorganic interfaces requiring the fine optimization of the sputtering beam conditions. The ion beam sputtering must ensure a viable sputtering rate on hard inorganic materials while limiting the chemical (fragmentation), compositional (preferential sputtering) or topographical (roughening and intermixing) modifications on soft organic layers. In this work, model (Csx(MA0.17FA0.83)100−xPb(I0.83Br0.17)3/cTiO2/Glass) samples and full mesoscopic perovskite solar cells are profiled using low-energy (500 and 1000 eV) monatomic beams (Ar+ and Cs+) and variable-size argon clusters (Arn+, 75 < n < 4000) with energy up to 20 keV. The ion beam conditions are optimized by systematically comparing the sputtering rates and the surface modifications associated with each sputtering beam. X-ray photoelectron spectroscopy, time-of-flight secondary ion mass spectrometry, and in-situ scanning probe microscopy are combined to characterize the interfaces and evidence sputtering-related artifacts. Within monatomic beams, 500 eV Cs+ results in the most intense and stable ToF-SIMS molecular profiles, almost material-independent sputtering rates and sharp interfaces. Large argon clusters (n > 500) with insufficient energy (E < 10 keV) result in the preferential sputtering of organic molecules and are highly ineffective to sputter small metal clusters (Pb and Au), which tend to artificially accumulate during the depth profile. This is not the case for the optimized cluster ions having a few hundred argon atoms (300 < n < 500) and an energy-per-atom value of at least 20 eV. In these conditions, we obtain (i) the low fragmentation of organic molecules, (ii) convenient erosion rates on soft and hard layers (but still different), and (iii) constant molecular profiles in the perovskite layer, i.e., no accumulation of damages.

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Section: Introductionmentioning

confidence: 99%

Hybrid Perovskites Depth Profiling with Variable-Size Argon Clusters and Monatomic Ions Beams

et al. 2019

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“…These simulations showed that light ions generate dilute damage in the form of isolated FPs or small defect clusters (as observed in BCA calculations), while heavier ions can also generate larger defect clusters and amorphous regions [54][55][56]. They also showed that the energy deposition conditions in molecular implants result in the generation of craters [57][58][59], structures that cannot be predicted either by BCA. Regardless the detailed description of generated damage at the atomic level provided by CMD simulations, the associated high computational cost makes their use impractical for simulating a full implantation process (i.e.…”

Section: Towards a Comprehensive Description Of Ion-implanted Damagementioning

confidence: 84%

Improved physical models for advanced silicon device processing

Pelaz

Marqués

Aboy

et al. 2017

Materials Science in Semiconductor Processing

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We review atomistic modeling approaches for issues related to ion implantation and annealing in advanced device processing. We describe how models have been upgraded to capture physical mechanisms in more detail as a response to the accuracy demanded in modern process and device modeling. Implantation and damage models based on the binary collision approximation have been improved to describe the direct formation of amorphous pockets for heavy or molecular ions. The use of amorphizing implants followed by solid phase epitaxial regrowth has motivated the development of detailed models that account for amorphization and recrystallization, considering the influence of crystal orientation and stress conditions. We apply simulations to describe the role of implant parameters to minimize residual damage, and we address doping issues that arise in non-planar structures such as FinFETs.

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“…These characteristics and complexity can be handled exactly by molecular dynamics (MD) simulation, both in physical and chemical interactions. MD simulations for various kinds of collisional processes by accelerated cluster ions with solid targets have been developed and several important impact features related to the material processing have been demonstrated [40,41].…”

Section: Computer Simulation For Cluster Impactsmentioning

confidence: 99%