CVD of group 13-15 binary materials: importance of the association reactions in the gas phase

摘要

Geometries, vibrational frequencies and thermodynamic properties of trimeric rings [XMYH]_3 and tetrameric clusters [XMYH]_4, X=H,F,Cl,Br,I; M=Al,Ga,In; Y=N,P,As have been obtained at B3LYP/LANL2DZP level of theory. Thermodynamic analysis of the oligomerization reactions shows that formation of cluster species in the gas phase is thermodynamically favorable in case of X=H. Furthermore, gas-phase generation of hexamer species [HMYH]_6 should also be viable. Nitrogen-containing oligomers are highly stable in respect to dissociation, which makes them promising candidates for the stoichiometry controlled CVD of doped nitrides.