Fundamental processes of microcrystalline silicon film growth: a molecular dynamics study

Ohira, Tatusya; Ukai, Osamu; Noda, Matsuhei

doi:10.1016/s0039-6028(00)00447-7

Cited by 38 publications

(24 citation statements)

References 20 publications

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“…11 This interatomic potential for silicon was originally developed by Stillinger and Weber 46 and extended by Kohen et al 39 to include Si-H and H-H interactions. Similar sets of potential energy functions have also been developed by Murty and Atwater, 47 Ohira and co-workers 33,34,36 and Ramalingam et al 37 where a Tersoff-type potential 48 -51 was extended to describe interatomic interactions in the Si:H system. This extended version of the Tersoff potential has been tested successfully for its accuracy in describing the Si:H system in several earlier studies; however, the simulation of liquid silicon has not been well described by the potential.…”

Section: Computational Model and Simulation Proceduresmentioning

confidence: 95%

“…Although hydrogenated amorphous silicon has found a variety of technological applications, and has been studied extensively, 19 these previous studies focused on the electronic and optical properties, [20][21][22][23][24][25][26] thin film growth, 27,28 and the deposition of clusters on hydrogenated surface. [29][30][31][32][33][34][35][36][37][38] To our best knowledge, surface tension and diffusion coefficient of hydrogenated Si nanoparticles have not been reported on.…”

Section: Introductionmentioning

confidence: 99%

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Internal pressure and surface tension of bare and hydrogen coated silicon nanoparticles

Hawa

Zachariah

2004

The Journal of Chemical Physics

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Public Reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection of information. We present a study of internal pressure and surface tension of bare and hydrogen coated silicon nanoparticles of 2-10 nm diameter as a function of temperature, using molecular dynamics simulations employing a reparametrized Kohen-Tully-Stillinger interatomic potential. The internal pressure was found to increase with decreasing particle size but the density was found to be independent of the particle size. We showed that for covalent bond structures, changes in surface curvature and the associated surface forces were not sufficient to significantly change bond lengths and angles. Thus, the surface tension was also found to be independent of the particle size. Surface tension was found to decrease with increasing particle temperature while the internal pressure did not vary with temperature. The presence of hydrogen on the surface of a particle significantly reduces surface tension ͑e.g., drops from 0.83 J/m 2 to 0.42 J/m 2 at 1500 K͒. The computed pressure of bare and coated particles was found to follow the classical Laplace-Young equation.

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Section: Computational Model and Simulation Proceduresmentioning

confidence: 95%

Section: Introductionmentioning

confidence: 99%

Internal pressure and surface tension of bare and hydrogen coated silicon nanoparticles

Hawa

Zachariah

2004

The Journal of Chemical Physics

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“…Indeed the interaction between atomic hydrogen and the surface during the deposition process markedly influences the type of structured film obtained [62]. As observed in Figure 7, the hydrogen evolution in films produced in the transition region reveals that they have a compositional structure different from that of conventional amorphous silicon.…”

Section: Materials Propertiesmentioning

confidence: 93%

Nanostructured silicon and its application to solar cells, position sensors and thin film transistors

Martins

Raniero

Pereira

et al. 2009

Philosophical Magazine

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“…(b) In the second stage of our work, the coarse-grained KMC model will be mapped onto an atomistic model through reverse mapping: the important species considered in stage (a) will be mapped here to silicon and hydrogen atoms, and the method to use is atomistic Monte Carlo. Through the design of an efficient set of Monte Carlo moves, the help of accurate atomistic models, 60,61 and the Metropolis criterion for accepting new (i.e., trial) configurations from an old state, we will be able to fully optimize the structural properties and nanoscale morphology of the silicon films obtained in stage (a). Our target here is to simulate in detail the semi-crystalline nature of the system at the atomic level (i.e., to quantify the presence of crystalline, amorphous and interfacial zones in the deposited films).…”

Section: Plasma Enhanced Chemical Vapor Deposition (Pecvd)mentioning

confidence: 99%

A hybrid kinetic Monte Carlo method for simulating silicon films grown by plasma-enhanced chemical vapor deposition

Tsalikis

Baig

Mavrantzas

et al. 2013

The Journal of Chemical Physics

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We present a powerful kinetic Monte Carlo (KMC) algorithm that allows one to simulate the growth of nanocrystalline silicon by plasma enhanced chemical vapor deposition (PECVD) for film thicknesses as large as several hundreds of monolayers. Our method combines a standard n-fold KMC algorithm with an efficient Markovian random walk scheme accounting for the surface diffusive processes of the species involved in PECVD. These processes are extremely fast compared to chemical reactions, thus in a brute application of the KMC method more than 99% of the computational time is spent in monitoring them. Our method decouples the treatment of these events from the rest of the reactions in a systematic way, thereby dramatically increasing the efficiency of the corresponding KMC algorithm. It is also making use of a very rich kinetic model which includes 5 species (H, SiH 3 , SiH 2 , SiH, and Si 2 H 5 ) that participate in 29 reactions. We have applied the new method in simulations of silicon growth under several conditions (in particular, silane fraction in the gas mixture), including those usually realized in actual PECVD technologies. This has allowed us to directly compare against available experimental data for the growth rate, the mesoscale morphology, and the chemical composition of the deposited film as a function of dilution ratio. © 2013 AIP Publishing LLC. [http://dx

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Fundamental processes of microcrystalline silicon film growth: a molecular dynamics study

Cited by 38 publications

References 20 publications

Internal pressure and surface tension of bare and hydrogen coated silicon nanoparticles

Internal pressure and surface tension of bare and hydrogen coated silicon nanoparticles

Nanostructured silicon and its application to solar cells, position sensors and thin film transistors

A hybrid kinetic Monte Carlo method for simulating silicon films grown by plasma-enhanced chemical vapor deposition

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