| Abstract
| - Quantum chemical calculations at the B3P86/6-311G(d,p) level have been performed on potential intermediatemolecules in the chemical vapor deposition (CVD) of GaN from the GaCl3 + NH3 system. The investigated moleculesincluded the monomer (ClxGaNHx, x = 1−3) and oligomer species (Cl2GaNH2)n with n = 1−3 and (ClGaNH)n withn = 1−4 as well as the respective chain dimers and trimers. The calculations revealed the importance of intramolecularCl···H hydrogen bonding and dipole−dipole interactions in determining the conformational properties of the largerspecies. Except for the ClGaNH monomer, the Ga−N bonding has a single bond character with a strong ioniccontribution. Our thermodynamic study of the composition of the gaseous phase supported the predominance ofthe Cl3GaNH3 complex under equilibrium conditions. Additionally, the calculated Gibbs free energies of variousGaCl3 + NH3 reactions imply the favored formation of “saturated” chain and cyclic oligomers below 1000 K.
- The structure, bonding, and thermodynamic properties of the potential intermediate molecules in the chemical vapor deposition of GaN from the GaCl3 + NH3 system have been determined by quantum chemical calculations.
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