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Simulation of ALD chemistry of (nBu3P)2Cu(acac) and Cu(acac)2 precursors on Ta(110) surface

: Hu, X.; Schuster, J.; Schulz, S.E.; Gessner, T.


Microelectronic engineering 137 (2015), S.23-31
ISSN: 0167-9317
Workshop on "Materials for Advanced Metallization" (MAM) <23, 2014, Chemnitz>
Zeitschriftenaufsatz, Konferenzbeitrag
Fraunhofer ENAS ()

We have used density functional theory to investigate copper oxides atomic layer deposition on a Ta(110) surface using (nBu3P)2Cu(acac) (nBu = n-butyl, acac = acetylacetonate) with wet oxygen and Cu(acac)2 with ozone. A thermodynamic analysis was performed to evaluate the stability of precursors and to predict the equilibrium compositions between the gas-phase species and surface. We find that the (nBu3P)2Cu(acac) precursor prefers to dissociate in the gas-phase, while Cu(acac)2 favors to decompose on the Ta surface. However, the self-dissociation of (nBu3P)Cu(acac) complex requires a high temperature and pressure, which prevents the undesired disproportionation reaction. We show that the incomplete (by releasing CO and CH4) and complete (by releasing CO2 and H2O) combustion reactions are the most likely mechanisms during the Cu precursor and ozone/wet oxygen pulses, respectively.