Theoretical study of indium compounds of interest for organometallic chemical vapor deposition

The structural, electronic, and thermochemical properties of indium compoun ds which are of interest in halide transport and organometallic chemical va por deposition processes have been studied by ab initio and statistical the rmodynamic methods. The compounds reported include: indium halides and hydr ides (InF, InCl, InCl3, InH, InH2, InH3); indium clusters (In-2, In-3); met hylindium, 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 adduc ts 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-in dium [In(CH3)(2)(NH2). In(CH3)(NH)]; indium nitride and indium nitride dime r (InN, In2N2); indium phosphide, -arsenide, and -antimonide (InP, InAs, In Sb). The predicted electronic properties are based on density functional th eory calculations; the calculated thermodynamic properties are reported fol lowing the format of the JANAF (Joint Army, Navy, NASA, Air Force) Tables. Equilibrium compositions at two temperatures (298 and 1000K) have been anal yzed for groups of competing simultaneous reactions.