Generation of amorphous silicon structures by rapid quenching: A molecular-dynamics study

Ishimaru, Manabu; Munetoh, Shinji; Motooka, Teruaki

doi:10.1103/physrevb.56.15133

Cited by 138 publications

(96 citation statements)

References 24 publications

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“…This is expected in view of the fact that approximately 10% of total Si atoms have a coordination number, which is different from 4. This coordination number is better compared to the constrained RMC (88%) 2 and MD Quench from melt using EDIP and Tersoff potentials 36,37 . The EDIP for Si overestimates the five-fold bond in Si which is evident in our FESR calculation with almost 8% 5-fold Si present in the network 36 .…”

Section: B Modeling Amorphous Silicon (A-si)mentioning

confidence: 99%

Force-enhanced atomic refinement: Structural modeling with interatomic forces in a reverse Monte Carlo approach applied to amorphous Si andSiO2

2015

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We introduce a novel structural modeling technique: Force Enhanced Structural Refinement (FESR). The technique incorporates interatomic forces in Reverse Monte Carlo (RMC) simulations for structural refinement by fitting experimental diffraction data using the conventional RMC algorithm, and minimizes the total-energy and forces from an interatomic potential. We illustrate the usefulness of the approach by studying a-SiO2 and a-Si. The structural and electronic properties of the FESR models agree well with experimental neutron and x-ray diffraction data, and the results obtained from previous molecular-dynamics simulations of a-SiO2 and a-Si. We have shown that the method is more efficient than the conventional molecular-dynamics simulations via 'melt-quench'. The computational time in FESR has been observed to scale quadratically with the number of atoms.

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Section: B Modeling Amorphous Silicon (A-si)mentioning

confidence: 99%

Force-enhanced atomic refinement: Structural modeling with interatomic forces in a reverse Monte Carlo approach applied to amorphous Si andSiO2

2015

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“…As demonstrated with SW potentials, 35 it is possible to capture thermodynamic and kinetic properties of condensed matters without capturing the melting temperature. [63][64][65] Hence, our BOP can be reliably used to study condensed matters. For scenarios where melting temperature needs to be specifically addressed, previous work often uses the homologous temperature (T /T m ) to garner important information comparable to experiments.…”

Section: Melting Temperaturementioning

confidence: 99%

Analytical bond-order potential for the Cd-Zn-Te ternary system

et al. 2012

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Cd-Zn-Te ternary alloyed semiconductor compounds are key materials in radiation detection and photovoltaic applications. Currently, crystalline defects such as dislocations limit the performance of these materials. Atomistic simulations are a powerful method for exploring crystalline defects at a resolution unattainable by experimental techniques. To enable accurate atomistic simulations of defects in the Cd-Zn-Te systems, we develop a full Cd-Zn-Te ternary bond-order potential. This Cd-Zn-Te potential has numerous unique advantages over other potential formulations: (1) It is analytically derived from quantum mechanical theories and is therefore more likely to be transferable to environments that are not explicitly tested. (2) A variety of elemental and compound configurations (with coordination varying from 1 to 12) including small clusters, bulk lattices, defects, and surfaces are explicitly considered during parameterization. As a result, the potential captures structural and property trends close to those seen in experiments and quantum mechanical calculations and provides a good description of melting temperature, defect characteristics, and surface reconstructions. (3) Most importantly, this potential is validated to correctly predict the crystalline growth of the ground-state structures for Cd, Zn, Te elements as well as CdTe, ZnTe, and Cd 1−x Zn x Te compounds during highly challenging molecular dynamics vapor deposition simulations.

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“…In our study, we have used the Tersoff interactomic potential within its third parametrization (T3), 19 to describe particle interactions. T3 has been shown to accurately reproduce the properties of both amorphous and crystal phases of bulk Si 20,21 and to correctly describe the a)…”

Section: Simulation Detailsmentioning

confidence: 99%

Molecular dynamics simulation of the regrowth of nanometric multigate Si devices

Marqués

Pelaz

Santos

et al. 2012

Journal of Applied Physics

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We use molecular dynamics (MD) simulation techniques to study the regrowth of nanometric multigate Si devices, such as fins and nanowires, surrounded by free surfaces and interfaces with amorphous material. Our results indicate that atoms in amorphous regions close to lateral free surfaces or interfaces rearrange at a slower rate compared to those in bulk due to the discontinuity of the lateral crystalline template. Consequently, the recrystallization front which advances faster in the device center than at the interfaces adopts new orientations. Regrowth then proceeds depending on the particular orientation of the new amorphous/crystal interfaces. In the particular case of (110) oriented fins, the new amorphous/crystal interfaces are aligned along the (111) direction, which produces frequent twining during further regrowth. Based on our simulation results, we propose alternatives to overcome this defected recrystallization in multigate structures: device orientation along (100) to prevent the formation of limiting {111} I amorphous/crystal interfaces and presence of a crystalline seed along the device body to favor regrowth perpendicular to the lateral surfaces/interfaces rather than parallel to them. (C) 2012 American Institute of Physics. [doi :10.1063/1.3679126

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Generation of amorphous silicon structures by rapid quenching: A molecular-dynamics study

Cited by 138 publications

References 24 publications

Force-enhanced atomic refinement: Structural modeling with interatomic forces in a reverse Monte Carlo approach applied to amorphous Si andSiO2

Force-enhanced atomic refinement: Structural modeling with interatomic forces in a reverse Monte Carlo approach applied to amorphous Si andSiO2

Analytical bond-order potential for the Cd-Zn-Te ternary system

Molecular dynamics simulation of the regrowth of nanometric multigate Si devices

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