Investigation of the Thermal Decomposition of Triethylgallium Using in situ Raman Spectroscopy and DFT Calculations

Abstract

Homogeneous thermal decomposition pathways (C2H5)3Ga (TEGa) were followed using in situ Raman spectroscopy measurement in an up-flow, cold-wall CVD reactor. The results of Density Functional Theory (DFT) calculations were used to assign measured Raman bands to the decomposition products (Et)3Ga, (DEGa)2, (Et)GaH-Ga(Et)2 and (Et)GaH-GaH2. The results of this study are consistent with both β-hydride elimination and homolysis pathways. The measured composition and temperature profiles were used to estimate rate constants using a 2-D detailed reactor model. DFT calculations using B3LYP/LanL2DZ model chemistry were performed to screen possible routes and estimate their reaction rate parameters.