Initial surface reactions in atomic layer deposition of HfSixOy and HfO2: A comparative study by density functional theory

Modeling Mechanism and Growth Reactions for New Nanofabrication Processes by Atomic Layer Deposition

“…[45][46][47] DFT calculations are also used to compare the ALD growth kinetics of HfO 2 and Hf x Si y O 2 fi lms by studying the reactions of HfCl 4 +H 2 O on H-terminated Si and on Si(OMe) 4 -pretreated Si substrates. [ 48 ] Our study of Hf(NMe 2 ) 4 +H 2 O on HfO 2 [ 49 ] shows that repeated proton diffusion from the surface to multiple amide ligands and rotation of the protonated amines without desorption is more energetically accessible than the simple elimination of the amine ligands one at a time.…”

Investigating atomic layer deposition characteristics in multi-outlet viscous flow reactors through reactor scale simulations

“…Based on our literature review, most ALD simulations were performed on large Knudsen numbers in feature scales [16][17][18][19][20][21][22][23] while reactor scale simulations are rarely investigated. Ho et al [24] investigated the ALD of Al 2 O 3 from trimethylaluminum (TMA) and ozone for different substrate temperatures through both experiments and reactor scale simulations.…”

Study of electrical and physical properties of Pr<inf>x</inf>Al<inf>2&#x2212;x</inf>O<inf>3</inf> as metal-oxide-semiconductor gate dielectric

“…The interfacial reaction between Si and Pr2O3 was studied by various groups. It was found that praseodymium silicate acted as a interfacial layer [11][12][13] and it was also a good candidate of high-k dielectrics [7,14]. It was also reported that La-Alsilicate served as interfacial layer between LaAlO3 and Si substrate [12,13].…”

“…But due to a relatively low dielectric constant (3.9) of SiO2, such scaling results in so thin SiO2 layers (~1.3 nm) that direct tunneling current will compromise gate performance [1,2]. Studies of high-k gate dielectrics have focused on thermally stable Hf-based and Zr-based oxides such as HfO2, ZrO2, ZrOxNy, YSZ, HfxSi1-xO, and ZrxSi1-xO [3][4][5][6][7][8][9][10]. However, some problems such as a fixed oxide charge, poor mobility characteristics of the MOSFET, and process compatibility have to be resolved.…”

“…However, some problems such as a fixed oxide charge, poor mobility characteristics of the MOSFET, and process compatibility have to be resolved. Considering thermodynamic energy some rare-earth metal oxides have attracted much attention [7][8][9]. Among the rare-earth oxides, praseodymium oxide (Pr2O3) has a high dielectric constant and exhibits low leakage current densities because its symmetrical band offset larger than 1 eV respect to Si and large electron masses in the oxide [10].…”