Theoretical Study of Indium Compounds of Interest for Organometallic Chemical Vapor Deposition

Abstract

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 (In2, In3); methylindium, dimethylindium, and their hydrogen derivatives [In(CH3), In(CH3)H, In(CH3)H2, In(CH3)2, In(CH3)2H]; dimethylindium dimer [In2(CH3)4] and trimethylindium [In(CH3)3]; dehydrogenated methyl-, dimethyl-, and trimethylindium [In(CH3)2CH2, In(CH3)CH2, In(CH2)]; trimethylindium adducts with ammonia, trimethylamine and hydrazine [(CH3)3In:NH3, (CH3)3In:N(CH3)3, (CH3)3In:N(H2)N(H2)]; 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.

Growth mechanism of catalyst- and template-free group III-nitride nanorods

“…To test the selected basis set of moderate size (LanL2DZ for In element and 6-311G(d) for other elements), reaction enthalpies for the thermal decomposition process TMIn-dimethylindium (DMIn)-monomethylindium (MMIn), which occurs initially in H-MOVPE [16], were calculated and compared with literature values [34] obtained using a larger basis set as shown in Table 1. The results show that the selected basis set describes the trend of enthalpies for the methyl dissociation from TMIn with fair accuracy.…”

Apparent band-gap shift in InN films grown by remote-plasma-enhanced CVD

“…This dependence is primarily due to the number of available indium precursor species, decomposed from TMI on the substrate surface, waiting to chemically interact with nitrogen radicals. When the substrate temperature is set above 400 1C the pyrolysis of TMI will be mostly complete on the substrate surface [7], and the amount of consequent desorbed In will remain approximately the same from this point to higher growth temperatures [8,9]. With further increases in the growth temperature above approximately 500 1C the growth rate drops significantly to as low as 6777 nm/h at 550 1C.…”

Growth mechanism of catalyst‐ and template‐free InN nanorods

“…To test the selected basis set of moderate size (LanL2DZ for In element and 6-311G(d) for other elements), reaction enthalpies for the thermal decomposition process, TMIn → dimethylindium (DMIn) → monomethylindium (MMIn), as occurred initially in H-MOVPE [16], were calculated and compared with literature values [33] obtained with a bigger basis set in Table 1. It was demonstrated the selected basis set is acceptable enough to describe the trend of enthalpies for the methyl dissociation from TMIn with a fair accuracy.…”