Ab initio study of 3C-SiC/M (M = Ti or Al) nano-hetero interfaces
- 作者：Tanaka ; Shingo ; Kohyama ; Masanori
- 关键词：Nano-hetero interface ; Ab initio calculation ; SiC ; Schottky barrier height ; Pseudopotential
- 刊名：Applied Surface Science
- 出版年：2003
- 期刊代码：6_01694332
- 类别：ms
- 出版时间：June 30, 2003
- 卷：216
- 期：1-4
- 页码：471-477
- 文件大小：348 K
摘要
Ab initio pseudopotential calculation of 3C-SiC(111)/Al nano-hetero interfaces have been performed and interface atom species dependence (IASD) and interface orientation dependence (IOD) of nano-hetero interfaces between 3C-SiC ((111) or (001) orientation) and metal (Ti or Al) have been studied systematically. Stable atomic configurations of the 3C-SiC(111)/Al interfaces are quite different from those of the 3C-SiC(111)/Ti interfaces. Two terminated, Si-terminated (Si-TERM) and C-terminated (C-TERM), 3C-SiC(111)/Al interfaces have covalent bonding nature. In 3C-SiC/M (M = Ti or Al) nano-hetero interfaces, the C-terminated interface has relative strong, covalent and ionic C
Ti or CAl bonds as TiC or SiC while the Si-terminated interface has various type of bonding nature, relative weak SiTi or SiAl bonds from metallic character at the (001) interface to covalent character at the (111) interface. Adhesive energy (AE) shows strong IASD and IOD. The AE of the C-terminated interface is larger than that of the Si-terminated one. In the C-terminated interface, the AE of the (111) interface is smaller than that of the (001) one while in the Si-terminated interface there exists opposite interrelation. Schottky barrier height (SBH) also shows strong IASD and IOD. The SBH of the C-terminated interface is smaller than that of the Si-terminated one. The C-terminated SiC/Al interfaces have extremely small SBHs. In comparison with some experimental SBH, the present result is reliable as the difference of SBH between the two terminated interfaces and qualitative properties.
Ti or CAl bonds as TiC or SiC while the Si-terminated interface has various type of bonding nature, relative weak SiTi or SiAl bonds from metallic character at the (001) interface to covalent character at the (111) interface. Adhesive energy (AE) shows strong IASD and IOD. The AE of the C-terminated interface is larger than that of the Si-terminated one. In the C-terminated interface, the AE of the (111) interface is smaller than that of the (001) one while in the Si-terminated interface there exists opposite interrelation. Schottky barrier height (SBH) also shows strong IASD and IOD. The SBH of the C-terminated interface is smaller than that of the Si-terminated one. The C-terminated SiC/Al interfaces have extremely small SBHs. In comparison with some experimental SBH, the present result is reliable as the difference of SBH between the two terminated interfaces and qualitative properties.