Elementary surface reaction simulation of aluminum chemical vapor deposition from dimethylaluminumhydride based on ab initio calculations: Theoretical process optimization procedure (2)

'This work demonstrates how to develop a qualitative surface reaction model to an elementary surface reaction simulation of deposition for the quantit ative examination of model validity. Chemical vapor deposition of Al (AI-CV D) from dimethylaluminumhydride (DMAH) is examined as an example of this me thod. The surface reaction model of DMAH was deduced from nb initio cluster . model calculations and experimental measurements of reaction products. Ra te constants of all the elementary reactions were estimated for an elementa ry reaction model. Transition-state theory enabled the calculation of rate constants using the activation energies obtained from nb initio calculation s. Entropy terms, however, were estimated by using an empirical method to r educe the computational effort, This approach minimized the ab initio calcu lations required to form a reaction data set. Simulated deposition profiles were compared with experimental data for AI-CVD in a tube reactor. Good ag reement between the results of simulations and experiments indicate the pos sibility of constructing surface-reaction data sets for CVD process simulat ions based on ab initio quantum-chemical calculations.