[15p-B2-1~14] 13.1 Fundamental properties, surface and interface, and simulations of Si related materials

[15p-B2-3] Vibrational Frequency Variation of H₂ Molecule in SiO₂/Si Interface Structures

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

Keywords:H2 molecule, Silicon oxide interface, Silicon

In the last meeting, we reported that H₂ molecules are negatively charged in SiO₂/Si structures, and that they can be condensed at SiO₂/Si interfaces. This time, we studied vibrational frequencies variation of H₂ molecules along this structures based on the first principles calculations to identify the structures. The vibrational frequencies are found to be abruptly decreased at the interfaces by more than 20 percent from SiO₂ to Si structures, and the vibrational modes are active not only in Raman spectra but will be also active in IR absorption.