First-principles calculation of rutile and anatase TiO2 intrinsic defect

Abstract

In the paper, we study how the geometry structure and the growing ambience and the Fermi level of several intrinsic point defects effect the defect formation energy of the rutile and anatase TiO2, which type of point defect will be formed, and how to predict the experimental condition of point defect from theory. The key problem is how to calculat the defect formation energy with charge, and correcte the calculation results. The results show the defect type and the defect concentration are related to the nonequilibrium growth condition. In general, under the O-rich condition, VTi will form spontaneously, and under the Ti-rich condition, Ti4+ and VO easily appear in Schottky defects.