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• W2080263419 endingPage "149" @default.
• W2080263419 startingPage "117" @default.
• W2080263419 abstract "Quantitative understanding of reaction mechanisms in organometallic vapor phase epitaxy (OMVPE) is critical for selection of precursors, design of equipment, and optimization of process conditions. Progress has been made in the simulation of fluid flow as well as heat and mass transfer, but predictions of growth rates, alloy composition, and dopant incorporation are limited by the availability of thermodynamic and kinetic data for OMVPE precursors. Chemical kinetic experiments are expensive and difficult to perform, and the organometallic compounds being toxic and/or pyrophoric further complicates the situation. It is therefore desirable to study OMVPE reactions from first principles, quantum chemistry computations. We describe current quantum chemistry methods, Hartree-Fock and post-Hartree-Fock ab initio molecular orbital techniques and density functional theory (DFT) methods, with emphasis on issues related to OMVPE applications. The primary examples in this review are drawn from OMVPE applications, but studies on silicon chemistry are also included to illustrate important elements in simulation of vapor phase growth processes. Molecular structure and energy are reported for trialkyl group III species and group V hydrides by ab initio molecular orbital and density functional theory. The results are evaluated against experimental data. Vibrational frequencies needed for calculation of thermochemical properties (e.g., ΔH and ΔS) at process temperatures are also computed and compared to experimental data. The bimolecular reaction of methyl with arsine exemplifies the combined use of quantum chemistry and transition state theory to predict a reaction rate. A reaction mechanism for thermal decomposition of phosphine further demonstrates the use of these techniques. Lewis-acid-base adduct reactions of group III and V precursors exemplifies the use of quantum chemistry to evaluate adduct bond strengths and potential alkane elimination reaction pathways. A study of thermochemical properties of bridging organometallic aluminum compounds serves to illustrate variations in accuracy among different first principle methods. Overall, the selected examples demonstrate that computational chemistry techniques can provide useful insight into OMVPE chemical processes, but also that additional investigations are needed to establish which methods would be best for particular subsets of OMVPE chemistry." @default.
• W2080263419 created "2016-06-24" @default.
• W2080263419 creator A5009050784 @default.
• W2080263419 creator A5010936816 @default.
• W2080263419 creator A5014849602 @default.
• W2080263419 creator A5071010920 @default.
• W2080263419 date "1997-01-01" @default.
• W2080263419 modified "2023-09-25" @default.
• W2080263419 title "Computational chemistry predictions of reaction processes in organometallic vapor phase epitaxy" @default.
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