TY - GEN
T1 - Initial surface reactions mechanisms of atomic layer deposition TiO2 on H/Si(100)-2×1 surface
AU - Zhou, Guang Fen
AU - Ren, Jie
AU - Zhang, Shao Wen
PY - 2013
Y1 - 2013
N2 - The initial surface reaction mechanisms of atomic layer deposition TiO2 on H/Si(100)-2×1 surface using Ti(OCH3)4 and H2O as precursors are investigated by density functional theory. The ALD process is divided into two half-reactions, i.e., Ti(OCH3)4 and H2O half-reactions. The adsorption energy of Ti(OCH3)4 on H/Si(100)-2×1 surface is only -2.4 kJ/mol. The overall reaction of Ti(OCH3)4 is exothermic, which indicates that Ti(OCH3)4 half-reactions are favorable on thermodynamic. Howerver, H2O half-reactions are endothermic and thermodynamically unfavorable.
AB - The initial surface reaction mechanisms of atomic layer deposition TiO2 on H/Si(100)-2×1 surface using Ti(OCH3)4 and H2O as precursors are investigated by density functional theory. The ALD process is divided into two half-reactions, i.e., Ti(OCH3)4 and H2O half-reactions. The adsorption energy of Ti(OCH3)4 on H/Si(100)-2×1 surface is only -2.4 kJ/mol. The overall reaction of Ti(OCH3)4 is exothermic, which indicates that Ti(OCH3)4 half-reactions are favorable on thermodynamic. Howerver, H2O half-reactions are endothermic and thermodynamically unfavorable.
KW - Atomic layer deposition
KW - Density functional theory
KW - Titanium dioxide
UR - http://www.scopus.com/inward/record.url?scp=84884857602&partnerID=8YFLogxK
U2 - 10.4028/www.scientific.net/AMR.750-752.1052
DO - 10.4028/www.scientific.net/AMR.750-752.1052
M3 - Conference contribution
AN - SCOPUS:84884857602
SN - 9783037857632
T3 - Advanced Materials Research
SP - 1052
EP - 1056
BT - Advanced Engineering Materials III
T2 - 3rd International Conference on Advanced Engineering Materials and Technology, AEMT 2013
Y2 - 11 May 2013 through 12 May 2013
ER -