[23p-12G-1~14] CS.7 Code-sharing Session of 6.5 & 7.5

3:45 PM - 4:00 PM JST(6:45 AM - 7:00 AM UTC)

[23p-12G-9] Energetic stability of O vacancy under the rutile TiO₂ surfaces

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

Keywords:

TiO2,oxygen vacancy,photocatalyst

Since anatase and rutile TiO₂ have a large band gap, they need isolated states in the band gaps such as oxygen vacancies for the useful realization of photocatalytic reactions, leading to the utilization of 70 percent of sunlight. For this purpose, we have to know theoretically how the oxygen vacancies are stable under the rutile TiO₂ surfaces, and where the oxygen vacancies are located under the surfaces. We compare the oxygen vacancy stability dependent on the depth and the oxygen vacancy stability in the bulk rutile TiO₂. Then, we learned that the oxygen vacancy tends to be stabilized along the depth, but shows no significant difference from the bulk. Oxygen vacancies generated on the surface will be spread widely from the TiO₂ surfaces.