Surface reactions in atomic layer deposition of HfO2, ZrO2 and Al2O3 on hydroxylated and sulfur-passivated GaAs(100) surfaces: A comparative study by density functional theory

Mechanisms for the Trimethylaluminum Reaction in Aluminum Oxide Atomic Layer Deposition on Sulfur Passivated Germanium

“…Successive reactions of TMA with multiple hydroxyl groups on Al 2 O 3 were computed using three-dimensional periodic structures . The initial reactions on a starting surface have also been investigated for Si substrates, − but few studies are available for ALD on Ge and other high mobility substrates. , …”

“…been investigated for Si substrates, 18À21 but few studies are available for ALD on Ge and other high mobility substrates. 22,23 In this work, we study reaction mechanisms for Al 2 O 3 ALD on S passivated Ge substrates by total reflection X-ray fluorescence (TXRF) and DFT calculations. TXRF is used to quantify the S content and the growth-per-cycle evolution during the early ALD reaction cycles.…”

Atomic-scale simulation of ALD chemistry

“…However practical experience shows that ALD chemistries are so complicated that automated searches are rarely successful, and that the bias of the user in defining models is still a major constraint. [14], [15], [16], [17], [18], [19], [20], [21], [22], [23], [24], [25], [26], [27], [28], [29], [30], [31], [32], [33], [34], [35], [36], [ [22], [23], [59], [60], [61], [62], [63], [64], [65] …”

“…showing the inhibiting effect of passivation with sulfur [23], and for HfCl 4 on hydroxylated GaAs [67], decomposition reactions are computed to result in interfacial Si-C bonds [69], or Si-N and Si-CN bonds [11], which are important insights that can guide precursor choice for specific interface properties.…”

Role of surface orientation on atomic layer deposited Al2O3/GaAs interface structure and Fermi level pinning: A density functional theory study

“…Previous density functional theory (DFT) investigations of the ALD of oxides on III-V materials [6][7][8] have focused on the atomic and electronic structure of the III-V (100)/ALDoxide interface. Other models, such as Robertson's model of III-V interface states 5 and Freeouf and Woodall's effective work function model 9 point towards anion-anion bonding as a source of FLP.…”