[17p-A408-1~14] 6.3 Oxide electronics

[17p-A408-1] [The 53rd Young Scientist Presentation Award Speech] Shear plane structures and oxygen vacancy behavior in rutile TiO₂ : A first-principles study

〇Masaki Ninomiya¹, Tetsuya Tohei¹, Yusuke Hayashi¹, Akira Sakai¹ (1.Osaka Univ.)

Keywords:first-principles calculations, shear plane, oxygen vacancy

Rutile TiO₂ has recently attracted attention as a versatile material with a variety of applications. Oxygen vacancies are typical point defects in TiO₂, and it is known that they change the physical properties in many applications. When oxygen vacancies accumulate and align, shear planes are formed, and the formation of shear planes has a significant effect on material and device properties such as electrical and thermoelectric properties. However, the details of the formation and annihilation mechanisms of shear planes have not been clarified. Therefore, it is important to obtain knowledge on the behavior of shear planes formed in TiO₂ and oxygen vacancies in the vicinity of shear plane in devices. In this study, we constructed a shear plane model and evaluated its structure and energy by first-principles calculations to investigate the shear plane structure and oxygen vacancy behavior in the vicinity of the shear plane in rutile TiO₂.