An integrated kinetic Monte Carlo molecular dynamics approach for film growth modeling and simulation: ZrO2 deposition on Si(100) surface

Knizhnik, Andrey A.; Bagatur’yants, A. A.; Belov, I. V.; Потапкин, Б. В.; Korkin, Anatoli

doi:10.1016/s0927-0256(02)00174-x

Cited by 19 publications

(12 citation statements)

References 21 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…However, all of these models are based on approximations of the bulk geometries of the thin films, and hence sacrifice important atomic-level information, such as critical information about the interface structure. For instance, an integrated method, which combines KMC and molecular dynamics (MD) methods, was used to model the initial steps of ZrO 2 ALD onto a Si(100) surface [19]. However, the LKMC is not a suitable method to describe the amorphous structure of ALD films, and it is hard to incorporate complex steric hindrance effects into rate constants, so the authors modelled only the initial first half-cycle of ZrO 2 ALD.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of the Al₂O₃film structure during atomic layer deposition

Zheng

Shi

Turner

2009

Molecular Simulation

View full text Add to dashboard Cite

Based on an understanding of atomic layer deposition (ALD) from prior experimental and computational results, all-atom molecular dynamics (MD) simulations are used to model the Al 2 O 3 film structure and composition during ALD processing. By separating the large time-scale surface reactions from the small time-scale structural relaxation, we have focused on the growth dynamics of amorphous Al 2 O 3 films at the atomic scale. The simulations are able to reproduce some important properties and growth mechanisms of Al 2 O 3 ALD films, and hence provide a bridge between atomic-level information and experimental measurements. Information about the evolution of the microscopic structures of the Al 2 O 3 films is generated, and the influence of operation parameters on the Al 2 O 3 ALD process. The simulations predict a strong influence of the initial surface composition and process temperature on the surface roughness, growth rate and growth mode of the deposited films.

show abstract

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of the Al₂O₃film structure during atomic layer deposition

Zheng

Shi

Turner

2009

Molecular Simulation

View full text Add to dashboard Cite

show abstract

“…The impurity ratio is one of our main concerns in the current work, so we decided to employ the off-lattice KMC method to implement the reaction mechanism with the structural relaxation of the molecules according to an energy potential given by pairwise interactions between neighboring molecules. The reaction mechanism is assumed to determine the time step of the KMC algorithm because the structural relaxation can be treated as a relatively low barrier process . Thus, the relaxation mechanism is implemented by the Metropolis Monte Carlo (MMC) method.…”

Section: Computational Detailsmentioning

confidence: 99%

“…The reaction mechanism is assumed to determine the time step of the KMC algorithm because the structural relaxation can be treated as a relatively low barrier process. 50 Thus, the relaxation mechanism is implemented by the Metropolis Monte Carlo (MMC) method.…”

Section: ■ Computational Detailsmentioning

confidence: 99%

Study of a Vanadium Precursor for VO₂ Thin-Film Growth in the Atomic Layer Deposition Process by Multiscale Simulations

et al. 2016

View full text Add to dashboard Cite

To develop an effective vanadium precursor for the atomic layer deposition (ALD) of VO 2 thin films on glass, ALD reactions were investigated via a multiscale approach combining density functional theory (DFT) and an off-lattice kinetic Monte Carlo (KMC) model. Tris(dimethylamino) cyclopentadienyl vanadium (CpV(NMe 2 ) 3 ) was designed as a novel precursor and compared with tetrakis(ethylmethylamino) vanadium (TEMAV). DFT was applied to predict the thermal stability and adsorption energy of precursors and ALD reaction pathways for ligand decomposition. The thermal stability of CpV(NMe 2 ) 3 is at a similar level to that of TEMAV, and the ligands of CpV(NMe 2 ) 3 exhibit weaker adsorption than those of TEMAV, implying lower surface contamination. Calculations of energetics during ligand decomposition show that the dominant reaction paths of CpV(NMe 2 ) 3 are more energetically favorable than those of TEMAV, which lead to fast growth of pure film. The off-lattice KMC model was employed to simulate the ALD process with activation energies provided from DFT calculation. KMC simulation shows that CpV(NMe 2 ) 3 produces 6.5% less impurity and leads to 10 3 times faster film growth than the TEMAV. Therefore, it is revealed that the CpV(NMe 2 ) 3 precursor is superior to TEMAV for the ALD process of VO 2 films with low film impurity and high growth rate.

show abstract

“…Our cMD/LMC approach aligns with several methods that have combined molecular dynamics and Monte Carlo like schemes in order to extend the accessible time scales in diverse fields such as solid state physics, − polymer sciences − or biophysics. − The general vision is the simulation of ion transport phenomena on mesoscopic time scales while preserving the structural accuracy delivered by high level methods of theory. For this, we combine AIMD with a Lattice Monte Carlo (LMC) scheme, which is discrete both in time and space.…”

Section: Introductionmentioning

confidence: 99%

Toward Realistic Transfer Rates within the Coupled Molecular Dynamics/Lattice Monte Carlo Approach

2016

View full text Add to dashboard Cite

We refine our recently developed coupled molecular dynamics/lattice Monte Carlo (cMD/LMC) scheme for the simulation of protonation dynamics in complex hydrogen-bonded solids in view of improving the resulting transport processes. The distance dependency of the proton jump rate between lattice sites and its dependence on additional geometric criteria (bond angles) are derived in a systematic and consistent way. The distance dependency follows an accurate potential energy surface (PES) scan from quantum chemical calculations. The novel geometric criterion takes into account that proton hopping occurs almost exclusively along linear hydrogen bonds. We illustrate the capabilities and the versatility of our scheme on the example of two chemically quite different condensed phase systems: a crystalline solid acid compound and a liquid crystal. Surprisingly, we find that our cMD/LMC scheme yields converged mobility parameters even when based on underlying ab initio molecular dynamics (AIMD) trajectories which themselves are not fully converged. Our method yields more accurate values for the mean square displacement, the OH bond autocorrelation function and the proton jump frequencies in agreement with both reference AIMD simulations and experimental values.

show abstract

An integrated kinetic Monte Carlo molecular dynamics approach for film growth modeling and simulation: ZrO2 deposition on Si(100) surface

Cited by 19 publications

References 21 publications

Molecular dynamics simulation of the Al₂O₃film structure during atomic layer deposition

Molecular dynamics simulation of the Al₂O₃film structure during atomic layer deposition

Study of a Vanadium Precursor for VO₂ Thin-Film Growth in the Atomic Layer Deposition Process by Multiscale Simulations

Toward Realistic Transfer Rates within the Coupled Molecular Dynamics/Lattice Monte Carlo Approach

Contact Info

Product

Resources

About

An integrated kinetic Monte Carlo molecular dynamics approach for film growth modeling and simulation: ZrO2 deposition on Si(100) surface

Cited by 19 publications

References 21 publications

Molecular dynamics simulation of the Al2O3film structure during atomic layer deposition

Molecular dynamics simulation of the Al2O3film structure during atomic layer deposition

Study of a Vanadium Precursor for VO2 Thin-Film Growth in the Atomic Layer Deposition Process by Multiscale Simulations

Toward Realistic Transfer Rates within the Coupled Molecular Dynamics/Lattice Monte Carlo Approach

Contact Info

Product

Resources

About

Molecular dynamics simulation of the Al₂O₃film structure during atomic layer deposition

Molecular dynamics simulation of the Al₂O₃film structure during atomic layer deposition

Study of a Vanadium Precursor for VO₂ Thin-Film Growth in the Atomic Layer Deposition Process by Multiscale Simulations