Propriedades estruturais e eletrônicas de nanofilmes de TiO2 anatase: cálculos B3LYP-D* em sistemas periódicos bidimensionais

Abstract

Structural and electronic properties of titanium dioxide (TiO2) thin films, in anatase phase, were investigated using periodic 2D calculations at density functional theory (DFT) level with B3LYP hybrid functional. The Grimme dispersion correction (DFT/B3LYP-D*) was included to better reproduce structural features. The electronic properties were discussed based on the band gap energy, and proved dependent on surface termination. Surface energies ranged from 0.80 to 2.07 J/m², with the stability orders: (101) > (100) > (112) > (110) ~ (103) > (001) >> (111), and crystal shape by Wulff construction in accordance with experimental data.

Keywords

• TiO2
• surfaces
• B3LYP-D*
• Wulff construction