[19p-S223-1~10] 13.1 Fundamental properties, surface and interface, and simulations of Si related materials

[19p-S223-8] H₂ Molecule Condensation in SiO₂/Si Interface Structures

〇Koichi Kato¹, Katsuyuki Fukutani¹ (1.Univ. Tokyo, Industrial Inst.)

Keywords:H2 molecule,Silicon oxide interface,Silicon

As H atoms are condensed in SiO2/Si interfaces and deteriorte the interfaces, H2 molecules also seem to be condesed at the interfaces. Base on the first principles calculations, H2 molecules are found to be condensed at the interfaces. Electronic orbitals of the H and surrounding atoms hybridize together, leaving the H atoms of lower 1s orbitals negatively chagred. The negatively charged H atoms must be stable with the positively charged interface Si atoms.