A theoretical study of aluminium chemical vapour deposition using dimethylaluminium hydride: a surface reaction mechanism on Al(111)

Nakajima, Tohru; Tanaka, Tatsuo; Yamashita, Koichi

doi:10.1016/s0039-6028(99)00980-2

Cited by 10 publications

(6 citation statements)

References 32 publications

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“…3) Formation energies for C 2 H 6 and Al(CH 3 )H 2 are much higher than for the others, and they were not detected in the outlet gas of the reactor. 2) Therefore, we excluded C 2 H 6 and Al(CH 3 rates equals to the equilibrium constant.…”

Section: Desorption Of Reaction Productsmentioning

confidence: 86%

“…Therefore, the energy diagrams of possible surface reactions were calculated using an Al-cluster surface model and density functional theory (DFT). 3) We identified the reaction product to be trimethylaluminum (TMA) by infrared absorption spectroscopy 2) in order to narrow the possibility of reaction pathways. The deduced reaction model will be presented in §2 and §4.…”

Section: Introductionmentioning

confidence: 99%

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Elementary Surface Reaction Simulation of Aluminum Chemical Vapor Deposition from Dimethylaluminumhydride Based on Ab Initio Calculations: Theoretical Process Optimization Procedure (2)

Sugiyama

Nakajima

Tanaka

et al. 2000

Jpn. J. Appl. Phys.

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This work demonstrates how to develop a qualitative surface reaction model to an elementary surface reaction simulation of deposition for the quantitative examination of model validity. Chemical vapor deposition of Al (Al-CVD) from dimethylaluminumhydride (DMAH) is examined as an example of this method. The surface reaction model of DMAH was deduced from ab initio cluster model calculations and experimental measurements of reaction products. Rate constants of all the elementary reactions were estimated for an elementary reaction model. Transition-state theory enabled the calculation of rate constants using the activation energies obtained from ab initio calculations. Entropy terms, however, were estimated by using an empirical method to reduce the computational effort. This approach minimized the ab initio calculations required to form a reaction data set. Simulated deposition profiles were compared with experimental data for Al-CVD in a tube reactor. Good agreement between the results of simulations and experiments indicate the possibility of constructing surface-reaction data sets for CVD process simulations based on ab initio quantum-chemical calculations.

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Section: Desorption Of Reaction Productsmentioning

confidence: 86%

Section: Introductionmentioning

confidence: 99%

Elementary Surface Reaction Simulation of Aluminum Chemical Vapor Deposition from Dimethylaluminumhydride Based on Ab Initio Calculations: Theoretical Process Optimization Procedure (2)

Sugiyama

Nakajima

Tanaka

et al. 2000

Jpn. J. Appl. Phys.

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“…An intermediate mechanism is possible in which B is partially accommodated to the surface (trapped as “hot precursor”) but not completely equilibrated to it prior to reaction. − Both wave packet 1201,1203,1205,1211,1212,1223 and trajectory 1199,1200,1202,1204,1206-1209,1223-1225 calculations have been used to study the ER and hot precursor mechanisms. Electronic structure calculations can be very helpful in sorting out the mechanisms. , …”

Section: 2 Reactions On Surfaces and In Solidsmentioning

confidence: 99%

Modeling the Kinetics of Bimolecular Reactions

et al. 2006

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“…Furthermore, spin conservation effects are known to be important in methane dissociation [11], however, their particular role in the interaction of methane with small Al clusters is still unclear. It should also be noted that methyl-aluminum hydrides which are created in the dissociation of methane on the Al clusters are important in the chemical vapor deposition of Al [24,25].…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of the interaction of CH4 with Al2 and Al3 neutral and charged clusters

Alexandrou

Groß

Bacalis

2010

The Journal of Chemical Physics

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We have studied the interaction of CH(4) with Al(2) and Al(3) neutral and charged clusters in the two lowest lying spin states using density functional theory. These calculations, via extended search, are used to determine the stable positions of H and CH(3) near the cluster, and the transition state to break the H-CH(3) bond. In all cases, stable methyl-aluminum-hydrides are possible. The H desorption is studied by means of vibration analysis and application of transition state theory. A common observed trend is that, in breaking the H-CH(3) bond, the interacting H atom is attached to the "surface" of the clusters attracting some negative charge of approximately 0.2e. The charge transfer is illustrated using the corresponding orbitals near the transition state in conjunction with the computed Mulliken population analysis. Thermal vibrations, generally, do not enhance the reaction. In all exothermic cases, the binding energy toward CH(3)+HAl(n) (charge) increases with increasing charge of the original Al(n) ((q=-1,0,1)) cluster. Although Al lacks occupied d-orbitals, the small Al clusters reduce the (free methane) CH(3)-H dissociation barrier except for Al(3) ((q=-1,0)). The relevant reactions in desorption require approximately 400-700 degrees C.

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A theoretical study of aluminium chemical vapour deposition using dimethylaluminium hydride: a surface reaction mechanism on Al(111)

Cited by 10 publications

References 32 publications

Elementary Surface Reaction Simulation of Aluminum Chemical Vapor Deposition from Dimethylaluminumhydride Based on Ab Initio Calculations: Theoretical Process Optimization Procedure (2)

Elementary Surface Reaction Simulation of Aluminum Chemical Vapor Deposition from Dimethylaluminumhydride Based on Ab Initio Calculations: Theoretical Process Optimization Procedure (2)

Modeling the Kinetics of Bimolecular Reactions

Theoretical investigation of the interaction of CH4 with Al2 and Al3 neutral and charged clusters

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