Journal of Physical Chemistry A, Vol.105, No.5, 849-868, 2001
Theoretical study of indium compounds of interest for organometallic chemical vapor deposition
The structural, electronic, and thermochemical properties of indium compounds which are of interest in halide transport and organometallic chemical vapor deposition processes have been studied by ab initio and statistical thermodynamic methods. The compounds reported include: indium halides and hydrides (InF, InCl, InCl3, InH, InH2, InH3); indium clusters (In-2, In-3); methylindium, dimethylindium, and their hydrogen derivatives [In(CH3), In(CH3)H, In(CH3)H-2, In(CH3)(2), In(CH3)(2)H]; dimethylindium dimer [In-2(CH3)(4)] and trimethylindium [In(CH3)(3)]; dehydrogenated methyl-, dimethyl-, and trimethylindium [In(CH3)(2)CH2, In(CH3)CH2. In(CH2)]; trimethylindium adducts with ammonia, trimethylamine and hydrazine [(CH3)(3)In:NH3, (CH3)(3)In:N(CH3)(3), (CH3)(3)In:N(H-2)N(H-2)]; dimethylamino-indium and methylimino-indium [In(CH3)(2)(NH2). In(CH3)(NH)]; indium nitride and indium nitride dimer (InN, In2N2); indium phosphide, -arsenide, and -antimonide (InP, InAs, InSb). The predicted electronic properties are based on density functional theory calculations; the calculated thermodynamic properties are reported following the format of the JANAF (Joint Army, Navy, NASA, Air Force) Tables. Equilibrium compositions at two temperatures (298 and 1000K) have been analyzed for groups of competing simultaneous reactions.