Affordable Access

Publisher Website

Electronic structures and optical properties of rutile TiO2 with different point defects from DFT + U calculations

Authors
Journal
Physics Letters A
0375-9601
Publisher
Elsevier
Identifiers
DOI: 10.1016/j.physleta.2014.07.029
Keywords
  • Condensed Matter

Abstract

Abstract The electronic states and formation energies of four types of lattice point defects in rutile TiO2 are studied using the first-principles calculations. The existence of oxygen vacancy leads to a deep donor defect level in the forbidden band, while the Ti interstitial forms two local states. It is predicted that oxygen vacancy prefers to combine with Ti-interstitial to form VO–Tii dimer by a partial 3d electron transfer from the Tii to its neighboring VO. The charge distribution between a Ti interstitial and its neighboring Ti ions partially shields the Coulomb interactions. Lastly, optical properties of these defective lattices are discussed.

There are no comments yet on this publication. Be the first to share your thoughts.