A computational study of gas-phase and surface reactions in deposition and etching of GaAs and AlAs in the presence of HCl

Influence of polymer formation on metalorganic vapor-phase epitaxial growth of AlN

“…These reaction pathways include reactions obtained from the results of quantum chemical calculations and experiments [5,6,[12][13][14]. We applied this model of reaction pathways to the CFD simulations.…”

“…The reaction pathways can be explained by classifying them into several categories. One of the pathways is TMAl pyrolysis: TMAl-DMAl-MMAlAl [13,14]. The next pathway is the formation of DMAlH (dimethyl aluminum hydride), MMAlH 2 , AlH 2 and AlH 3 by the reactions with H 2 or H [15][16][17].…”

A combined fluid dynamic and 3D kinetic Monte Carlo investigation of the selective deposition of GaAs and InP

“…The gas phase and surface kinetic schemes used to simulate the growth on the GaAs subtrate consist in a set of 17 and 11 elementary reactions, respectively, and are described in detail in Ref. [10]. The kinetic constant were either found in the literature or calculated through quantum chemistry using density functional theory.…”

Multiscale modeling in chemical vapor deposition processes: Coupling reactor scale with feature scale computations

“…Below nanoscale, ab-initio calculations by e.g. molecular dynamics or density functional theory are used (Cavallotti et al, 2004(Cavallotti et al, , 2005 and can produce information on physical constants, such as reaction rate constants. A reactor scale model (RSM) or gas phase or equipment model describes the transport phenomena and the gas phase chemistry (homogeneous reaction kinetics).…”