Title :
Reaction mechanism of ZrCl4 with Ge/Si(100)-(2×1): A density functional theory study of initial stage of ZrO2 atomic layer deposition on SiGe alloy surface
Author :
Chen, Wei ; Zhang, David Wei ; Ren, Jie ; Lu, Hong-Liang ; Jian-Yun Zhang ; Xu, Min ; Ji-Tao Wing ; Wang, Li-Kong
Author_Institution :
Dept. of Microelectron., Fudan Univ., Shanghai, China
Abstract :
The reaction mechanism of ZrCl4 adsorption and dissociation on Ge/Si(100)-(2×1) surface is investigated with density functional theory. The Si-Si, Si-Ge and Ge-Ge one-dimer cluster models are employed in the calculation to represent Ge/Si(100)-(2×1) surface with different Ge composition. The reaction of ZrCl2 with hydroxylated Ge/Si(100)-(2×1) surface forms a bridged ZrCl2 site, while on H-passivated surface ZrCl3 site is formed. The reaction energy barrier of ZrCl2 with H-passivated SiGe surface is much higher than ZrCl4 with hydroxylated SiGe surface, which indicates that the reaction proceeds more slowly on H-passivated surface than on OH-terminated surface. The adsorbates and products on Ge-Ge dimer cluster model of Ge/Si(100)-(2×1) are most stable while structures on Si-Si dimer cluster model are least stable.
Keywords :
Ge-Si alloys; adsorption; atomic layer deposition; chlorine compounds; density functional theory; dissociation; zirconium compounds; Cl2; Cl4; H-passivated surface; O2; SiGe; ZrCl2; ZrCl3Zr; ZrCl4; ZrO2; adsorption; alloy surface; atomic layer deposition; density functional theory; dissociation; hydroxylated surface; one-dimer cluster models; reaction energy barrier; Application specific integrated circuits; Atomic layer deposition; Density functional theory; Germanium alloys; Germanium silicon alloys; High K dielectric materials; High-K gate dielectrics; Semiconductor materials; Silicon germanium; Surface treatment;
Conference_Titel :
Solid-State and Integrated Circuits Technology, 2004. Proceedings. 7th International Conference on
Print_ISBN :
0-7803-8511-X
DOI :
10.1109/ICSICT.2004.1436703