Modeling SiGe Through Classical Molecular Dynamics Simulations: Chasing an Appropriate Empirical Potential

Martin, L. M. Garcia; Santos, Iván; López, Pedro; Marquis, Luis A.; Aboy, María; Pelaz, Lourdes

doi:10.1109/cde.2018.8597030

Cited by 3 publications

(3 citation statements)

References 29 publications

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“…The force interactions used in the formation of SiGe clusters and impingement between the clusters and the substrate were modeled by the original Tersoff potential [20,21], which has been widely employed in Si, Ge, and C systems [22,23]. This potential, as a function of the atomic coordinates, is taken to be…”

Section: Simulation Methodsmentioning

confidence: 99%

Cluster-Assisted Mesoplasma Chemical Vapor Deposition for Fast Epitaxial Growth of SiGe/Si Heterostructures: A Molecular Dynamics Simulation Study

Wang,

Li,

Ohta

et al. 2024

Materials

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Co-condensation of mixed SiGe nanoclusters and impingement of SiGe nanoclusters on a Si substrate were applied using molecular dynamics (MD) simulation in this study to mimic the fast epitaxial growth of SiGe/Si heterostructures under mesoplasma chemical vapor deposition (CVD) conditions. The condensation dynamics and properties of the SiGe nanoclusters during the simulations were investigated first, and then the impingement of transient SiGe nanoclusters on both Si smooth and trench substrate surfaces under varying conditions was studied theoretically. The results show that the mixed nanoclusters as precursors demonstrate potential for enhancing epitaxial SiGe film growth at a high growth rate, owing to their loosely bound atomic structures and high mobility on the substrate surface. By varying cluster sizes and substrate temperatures, this study also reveals that smaller clusters and higher substrate temperatures contribute to faster structural ordering and smoother surface morphologies. Furthermore, the formed layers display a consistent SiGe composition, closely aligning with nominal values, and the cluster-assisted deposition method achieves the epitaxial bridging of heterostructures during cluster impingement, highlighting its additional distinctive characteristics. The implications of this work make it clear that the mechanism of fast alloyed epitaxial film growth by cluster-assisted mesoplasma CVD is critical for extending it as a versatile platform for synthesizing various epitaxial films.

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Section: Simulation Methodsmentioning

confidence: 99%

Cluster-Assisted Mesoplasma Chemical Vapor Deposition for Fast Epitaxial Growth of SiGe/Si Heterostructures: A Molecular Dynamics Simulation Study

Wang,

Li,

Ohta

et al. 2024

Materials

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“…The comparisons between different potentials are reported in Refs. [ 3 , 19 ]. Here, we adopted the parameter set of Wang et al [ 6 ] for SW, which is reported to predict experimental comparable formation energies of point defects in germanium crystal.…”

Section: Methodsmentioning

confidence: 99%

“…Here, we adopted the parameter set of Wang et al [ 6 ] for SW, which is reported to predict experimental comparable formation energies of point defects in germanium crystal. The Tersoff potential can provide accurate cohesive energy and lattice parameters for germanium, silicon and their alloy systems [ 19 ]. In the following, we simply describe the format of the potential functions.…”

Section: Methodsmentioning

confidence: 99%

Thermodynamic Formation Properties of Point Defects in Germanium Crystal

Luo

Zhou

et al. 2022

Materials

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Point defects are crucial in determining the quality of germanium crystals. A quantitative understanding of the thermodynamic formation properties of the point defects is necessary for the subsequent control of the defect formation during crystal growth. Here, molecular dynamics simulations were employed to investigate the formation energies, total formation free energies and formation entropies of the point defects in a germanium crystal. As far as we know, this is the first time that the total formation free energies of point defects in a germanium crystal have been reported in the literature. We found that the formation energies increased slightly with temperature. The formation free energies decreased significantly with an increase in temperature due to the increase in entropy. The estimated total formation free energies at the melting temperature are ~1.3 eV for self-interstitial and ~0.75 eV for vacancy, corresponding to a formation entropy of ~15 kB for both types of point defects.

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Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study

Martín‐Encinar

Marqués

Santos

et al. 2023

Advcd Theory and Sims

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The surface diffusion and intermixing of Ge ad-atoms over Si (001) 2 × 1 substrates using classical molecular dynamics (CMD) simulations are characterized here. Several interatomic potentials, parametrizations, and parameter mixing rules are contemplated. A novel simulation scheme is devised to characterize the effective frequency of surface diffusion and intermixing events overcoming the inherent difficulties related to their interdependency in heteroepitaxial systems. The effective energy barriers of these events encompass different atomistic mechanisms weighted by their occurrence probabilities. The overall description of surface diffusion and intermixing based on Stillinger-Weber (SW) potential is in agreement with ab initio calculations and experimental observations, though some atomistic details differ. This study is extended to Si(001) substrates with stressed Ge monolayers grown on top. It is found that Ge ad-atom dynamics is accelerated with respect to the case of the pure Si substrate and that diffusion across dimer rows is mainly mediated by the atomic exchange of the Ge ad-atom with a Ge atom on the surface.

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Modeling SiGe Through Classical Molecular Dynamics Simulations: Chasing an Appropriate Empirical Potential

Cited by 3 publications

References 29 publications

Cluster-Assisted Mesoplasma Chemical Vapor Deposition for Fast Epitaxial Growth of SiGe/Si Heterostructures: A Molecular Dynamics Simulation Study

Cluster-Assisted Mesoplasma Chemical Vapor Deposition for Fast Epitaxial Growth of SiGe/Si Heterostructures: A Molecular Dynamics Simulation Study

Thermodynamic Formation Properties of Point Defects in Germanium Crystal

Concurrent Characterization of Surface Diffusion and Intermixing of Ge on Si: A Classical Molecular Dynamics Study

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