Next Article in Journal
Ab Initio Study of the Elastic and Mechanical Properties of B19 TiAl
Next Article in Special Issue
A Scheme for the Growth of Graphene Sheets Embedded with Nanocones
Previous Article in Journal
Optical Properties of the Fresnoite Ba2TiSi2O8 Single Crystal
Previous Article in Special Issue
Kinetics and Morphology of Flow Induced Polymer Crystallization in 3D Shear Flow Investigated by Monte Carlo Simulation
Article Menu
Issue 2 (February) cover image

Export Article

Open AccessArticle
Crystals 2017, 7(2), 54; doi:10.3390/cryst7020054

Atomistic Modelling of Si Nanoparticles Synthesis

1
CNR-IPCF, National Research Council—Institute of Chemical and Physical Processes, via G. Moruzzi 1, I-56124 Pisa, Italy
2
CNR-ICCOM, National Research Council—Institute of Chemistry of Organometallic Compounds, via G. Moruzzi 1, I-56124 Pisa, Italy
*
Author to whom correspondence should be addressed.
Academic Editor: Hiroki Nada
Received: 12 January 2017 / Revised: 5 February 2017 / Accepted: 8 February 2017 / Published: 13 February 2017
(This article belongs to the Special Issue Advances in Computer Simulation Studies on Crystal Growth)
View Full-Text   |   Download PDF [1980 KB, uploaded 13 February 2017]   |  

Abstract

Silicon remains the most important material for electronic technology. Presently, some efforts are focused on the use of Si nanoparticles—not only for saving material, but also for improving the efficiency of optical and electronic devices, for instance, in the case of solar cells coated with a film of Si nanoparticles. The synthesis by a bottom-up approach based on condensation from low temperature plasma is a promising technique for the massive production of such nanoparticles, but the knowledge of the basic processes occurring at the atomistic level is still very limited. In this perspective, numerical simulations can provide fundamental information of the nucleation and growth mechanisms ruling the bottom-up formation of Si nanoclusters. We propose to model the low temperature plasma by classical molecular dynamics by using the reactive force field (ReaxFF) proposed by van Duin, which can properly describe bond forming and breaking. In our approach, first-principles quantum calculations are used on a set of small Si clusters in order to collect all the necessary energetic and structural information to optimize the parameters of the reactive force-field for the present application. We describe in detail the procedure used for the determination of the force field and the following molecular dynamics simulations of model systems of Si gas at temperatures in the range 2000–3000 K. The results of the dynamics provide valuable information on nucleation rate, nanoparticle size distribution, and growth rate that are the basic quantities for developing a following mesoscale model. View Full-Text
Keywords: Si nanoparticle; plasma synthesis; theoretical model; reactive force field; molecular dynamics Si nanoparticle; plasma synthesis; theoretical model; reactive force field; molecular dynamics
Figures

Figure 1

This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. (CC BY 4.0).

Scifeed alert for new publications

Never miss any articles matching your research from any publisher
  • Get alerts for new papers matching your research
  • Find out the new papers from selected authors
  • Updated daily for 49'000+ journals and 6000+ publishers
  • Define your Scifeed now

SciFeed Share & Cite This Article

MDPI and ACS Style

Barcaro, G.; Monti, S.; Sementa, L.; Carravetta, V. Atomistic Modelling of Si Nanoparticles Synthesis. Crystals 2017, 7, 54.

Show more citation formats Show less citations formats

Note that from the first issue of 2016, MDPI journals use article numbers instead of page numbers. See further details here.

Related Articles

Article Metrics

Article Access Statistics

1

Comments

[Return to top]
Crystals EISSN 2073-4352 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert
Back to Top