First-principles molecular dynamics simulation of SiC devices; Generation of amorphous SiO/SiC interface

Miyashita, Atsumi; Yoshikawa, Masahito; Kano, Takuma; Onuma, Toshiharu*; Sakai, Takayuki*; Iwasawa, Misako*; Soneda, Naoki*

Annual Report of the Earth Simulator Center April 2004 - March 2005, p.287 - 291, 2005/12

Silicon carbide semiconductor device is expected to be used under a severe environment like the nuclear reactor and the space environment. On the semiconductor device interface, the electric charge state of the defect decides an electric characteristic. To emulate interfacial structure the interface structure is generated and the electronic geometry is decided by the first-principle molecular dynamics simulation with the earth simulator. The amorphous interface structure is made by medium-scale model of about 400 atoms. The heating temperature is 4000K, the heating time is 3.0ps, the speed of rapid cooling is -1000K/ps, and SiC movable layers in the interface are assumed to be 4 layers. In temperature 2200K the terminal was opened to make the layer more amorphous. The model has almost abrupt interface, however, some defects energy levels were still observed in the band gap. The energy levels are originated from interfacial oxygen. The localized electronic distribution of the dangling bond causes defect energy levels.