Abstract
The selective deposition of Al x Ga 1− x As films on (1 0 0) substrates patterned with a SiN x mask is simulated at multiple length and time scales. First, gas-phase and surface kinetic schemes are developed to describe GaAs, AlAs and Al x Ga 1− x As deposition from TMGa, TMAl and AsH 3 in the presence of HCl. Unknown reaction kinetic constants are determined by quantum chemistry calculations of energy and structure followed by application of transition state theory. These estimated kinetic parameters and experimental values are then incorporated in finite element computations of flow, temperature, and species concentration fields in different MOVPE reactor configurations. The predicted local growth rates and gas-phase compositions are in good agreement with experimental data. The selective deposition on patterned substrates with different mask/feature ratios is also investigated with a feature scale model, coupled to the reactor scale model by imposing continuity of gas-phase concentrations and fluxes at the boundaries. The experimentally observed growth rate enhancement is reproduced quantitatively.
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