Dopant species with Al-Si and N-Si bonding in the MOCVD of AlN implementing trimethylaluminum, ammonia and silane

We have investigated gas-phase reactions driven by silane (SiH4), which is the dopant precursor in the metalorganic chemical vapor deposition (MOCVD) of aluminum nitride (AlN) doped by silicon, with prime focus on determination of the associated energy barriers. Our theoretical strategy is based on combining density-functional methods with minimum energy path calculations. The outcome of these calculations is suggestive for kinetically plausible and chemically stable reaction species with Al-Si bonding such as (CH3)(2)AlSiH3 and N-Si bonding such as H2NSiH3. Within this theoretical perspective, we propose a view of these reaction species as relevant for the actual MOCVD of Si-doped AlN, which is otherwise known to be contributed by the reaction species (CH3)(2)AlNH2 with Al-N bonding. By reflecting on experimental evidence in the MOCVD of various doped semiconductor materials, it is anticipated that the availability of dopant species with Al-Si, and alternatively N-Si bonding near the hot deposition surface, can govern the incorporation of Si atoms, as well as other point defects, at the AlN surface.