|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Energy Materials 2017: Materials in Clean Power
||Defect Chemistry of Black Anatase TiO2: An Ab Initio Study
||Heechae Choi, Taeseup Song, Seungchul Kim
|On-Site Speaker (Planned)
Due to the strong photocatalytic activity and metallicity, black TiO<SUB>2</SUB> is regarded as a promising material in wide ranges of energy and environmental applications. A number of experimental and theoretical works have been devoted to understanding the rich solar-light harvesting and high electrical conductivity of black TiO<SUB>2</SUB>. However, the origins of the defect states and metallicity are still in debate. In this study, using ab initio molecular dynamics simulations and electronic structure calculations based on DFT+U method, we investigated defect chemistry for high temperature reduction condition. We found that the positions of defect levels induced by oxygen vacancies are changed by lattice distortions and metallicity is mainly originated from a newly suggested defect complex, (Ti<SUB>i</SUB>-V<SUB>O</SUB>)<SUP>4+</SUP>, which is stabilized in low oxygen partial pressure and high temperature.
||Planned: Stand-alone book in which only your symposium’s papers would appear (indicate title in comments section below)