Surface reaction mechanism of Y2O3 atomic layer deposition on the hydroxylated Si(100)-2×1: A density functional theory study

Competing Mechanisms in Atomic Layer Deposition of Er2O3 versus La2O3 from Cyclopentadienyl Precursors

“…Hindered adsorption and lack of available surface protons makes growth of oxides of early rare earths (e.g., La 2 O 3 ) difficult using ALD, while the opposite should be true for later rare earths. This explains the range of results obtained when attempting ALD of rare earth oxides. − …”

“…This explains the range of results obtained when attempting ALD of rare earth oxides. [16][17][18][19][20][21][22][23][24][25][26][27][28][29][30][31]…”

“…The computations start from the assumption that the water step has finished, leaving a hydroxylated surface, which is a key aspect of oxide growth. [7][8][9][10][11][12][13]27,28 The metal precursor then adsorbs at a hydroxyl terminated surface. In reality, the as-grown material is often amorphous.…”

“…Gas phase cluster models of the oxide are used and the interaction of the precursor with this cluster model can be investigated, for example, for Al 2 O 3 growth from TMA , and HfO 2 growth from HfCl 4 . For Cp-based precursors, there has been recent modeling work on Y 2 O 3 growth on hydroxylated Si(100) from Y(Cp) 3 and MgO growth on hydroxylated Si(100) from Mg(Cp) 2 . This model is quite reasonable and yields important results since the interaction at the surface is rather localized.…”

“…As we are interested in changes in bonding, we use first principles density functional theory (DFT) for this problem. The computations start from the assumption that the water step has finished, leaving a hydroxylated surface, which is a key aspect of oxide growth. − ,, The metal precursor then adsorbs at a hydroxyl terminated surface. In reality, the as-grown material is often amorphous.…”