Simulation of the Growth Kinetics in Group IV Compound Semiconductors

Magna, Antonino La; Alberti, Alessandra; Barbagiovanni, Erik; Bongiorno, Corrado; Cascio, Michele; Deretzis, Ioannis; Via, F. La; Smecca, Emanuele

doi:10.1002/pssa.201800597

Cited by 7 publications

(13 citation statements)

References 18 publications

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“…Indeed, the density of vacancies trapped in the growing crystal in a simulated growth depends strongly on the deposition/evaporation parameter choice (for a discussion see Ref. [10]). A comparison between the simulated and experimental SiC nanocrystal morphology is shown in In Figure 3.…”

Section: Resultsmentioning

confidence: 99%

“…Details on the KMCsL implementation can be found in Reference [10]. Here we will resume the main code's features:…”

Section: Nano-crystal Simulated Synthesismentioning

confidence: 99%

“…The parameters' calibration used for cubic Si-C material is discussed in Ref. [10] while in the case of the Si nano-crystal a symmetric Si only calibration (i.e., the one of Ref. [10]) is used for the two types of atoms, in order to reproduce the behavior of a pure Si crystal.…”

Section: Nano-crystal Simulated Synthesismentioning

confidence: 99%

“…[10] while in the case of the Si nano-crystal a symmetric Si only calibration (i.e., the one of Ref. [10]) is used for the two types of atoms, in order to reproduce the behavior of a pure Si crystal. The probability of switching between cubic and hexagonal configuration for an ad-Atom with coordination 1 (see Figure 1) is set to zero (PtransZigZag=1.0) for the Si material while it is set to 0.5 (PtransZigZag = 0.5) for the Si-C case, in order to reproduce the meta-stability of different poly-types.…”

Section: Nano-crystal Simulated Synthesismentioning

confidence: 99%

“…In some previous papers, we have demonstrated that Kinetic Monte Carlo formulations on augmented or super Lattices (KMCsL) [5][6][7] and parallel Lattices (KMCpL) [8] satisfy these requirements; moreover they also permit to simulate efficiently the kinetics of defective systems [5][6][7]9] and the transition among different crystal structures [8]. This manuscript reports a simulation study based on a new KMCsL simulation code under development [10] dedicated to the growth processes of group IV crystals. The main characteristics of the method are: (a) the atomistic resolution (i.e., the Monte Carlo particles are group IV atoms), (b) the specialization to elemental and compound materials characterized by sp 3 bonding symmetry, (c) the possibility to study the generation and the evolution of extended, stacking faults (SF), and point defects of Vacancy type during the growth process.…”

Section: Introductionmentioning

confidence: 99%

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Tailoring Active Defect Centers During the Growth of Group IV Crystals

Cascio

Deretzis

Fisicaro

et al. 2019

11th Italian Quantum Information Science Conference (IQIS2018)

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Defects, e.g., Vacancies (Vs) and Defect-impurity centers, e.g., Nitrogen-Vacancy complexes (NVs), in group IV materials (diamond, SiC, graphene) are unique systems for Quantum Technologies (QT). The control of their positioning is a key issue for any realistic QT application and their tailored inclusion during controlled crystal-growth processes could overcome the limitations of other incorporation methods (e.g., ion implantation causing strong lattice damage). To date, the atomistic evolution regarding the growth of group IV crystals is barely known and this missing knowledge often results in a lack of process control in terms of mesoscopic crystal quality, mainly concerning the eventual generation of local or extended defects and their space distribution. We have developed Kinetic Monte Carlo models to study the growth kinetics of materials characterized by sp 3 bonding symmetries with an atomic-level accuracy. The models can be also coupled to the continuum simulation of the gas-phase status generated in the equipment to estimate the deposition rate and reproduce a variety of growth techniques (e.g., Chemical and Physical Vapour deposition, sublimation, etc.). Evolution is characterized by nucleation and growth of ideal or defective structures and their balance depends critically on process-related parameters. Quantitative predictions of the process evolution can be obtained and readily compared with the structural characterization of the processed samples. In particular, we can describe the surface state of the crystal and the defect generation/evolution (for both point and extended defects, e.g., stacking faults) as a function of the initial substrate conditions and the process parameters (e.g., temperature, pressure, gas flow).

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Section: Resultsmentioning

confidence: 99%

“…Details on the KMCsL implementation can be found in Reference [10]. Here we will resume the main code's features:…”

Section: Nano-crystal Simulated Synthesismentioning

confidence: 99%

Section: Nano-crystal Simulated Synthesismentioning

confidence: 99%

Section: Nano-crystal Simulated Synthesismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Tailoring Active Defect Centers During the Growth of Group IV Crystals

Cascio

Deretzis

Fisicaro

et al. 2019

11th Italian Quantum Information Science Conference (IQIS2018)

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Generation and Termination of Stacking Faults by Inverted Domain Boundaries in 3C-SiC

Zimbone

Barbagiovanni

Bongiorno

et al. 2020

Crystal Growth & Design

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Domain boundaries (DBs) generated during the growth of cubic silicon carbide (3C-SiC) on (001) Si and their interaction with stacking faults (SFs) were studied in this work. Direct scanning transmission electron microscopy (STEM) images show DBs are inverted domain boundaries (IDBs). The atomic arrangement of this IDB is different from the expected boundaries described in the literature; nevertheless, it has a highly coherent nature. The IDBs propagate in a complex way through the crystal forming “complex-IDBs” that interact strongly with SFs. In particular, we observed that IDBs can terminate and generate SFs. The presence of disconnections in the IDB could be responsible for this behavior. Some models are discussed in order to explain the interconnections between IDBs and SFs. Moreover, an ab initio Monte Carlo simulation was performed in order to shed light on the kinetics of the SFs–IDB interaction. We found that SF generation can be driven by surface instability during the growth of the crystal and that SFs can be terminated by IDBs.

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Multiscale modeling of ultrafast melting phenomena

et al. 2022

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Ultraviolet Nanosecond Laser Annealing (LA) is a powerful tool for both fundamental investigations of ultrafast, nonequilibrium phase-change phenomena and technological applications (e.g., the processing of 3D sequentially integrated nano-electronic devices) where strongly confined heating and melting is desirable. Optimizing the LA process along with the experimental design is challenging, especially when involving complex 3D-nanostructured systems with various shapes and phases. To this purpose, it is essential to model critical nanoscale physical LA-induced phenomena, such as shape changes or formation and evolution of point and extended defects. To date, LA simulators are based on continuum models, which cannot fully capture the microscopic kinetics of a solid–liquid interface. In this work a fully atomistic LA simulation methodology is presented, based on the parallel coupling of a continuum, finite elements, μm-scale electromagnetic-thermal solver with a super-lattice Kinetic Monte Carlo atomistic model for melting. Benchmarks against phase-field models and experimental data validate the approach. LA of a Si(001) surface is studied varying laser fluence and pulse shape, assuming both homogeneous and inhomogeneous nucleation, revealing how liquid Si nuclei generate, deform and coalesce during irradiation. The proposed methodology is applicable to any system where the atom kinetics is determined by a strongly space- and time-dependent field, such as temperature or strain.

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Simulation of the Growth Kinetics in Group IV Compound Semiconductors

Cited by 7 publications

References 18 publications

Tailoring Active Defect Centers During the Growth of Group IV Crystals

Tailoring Active Defect Centers During the Growth of Group IV Crystals

Generation and Termination of Stacking Faults by Inverted Domain Boundaries in 3C-SiC

Multiscale modeling of ultrafast melting phenomena

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