Dopant distributions and band-edge positions in Sr-doped NaTaO 3 : a first-principles study
Abstract
layer, while interior layers retain a near-bulk gap. In Sr-rich surface layers, both band edges shift upward relative to the interior. Population analyses link the valence-band rise to O-O contraction and the conduction-band rise to Ta-Ta elongation. Sr-doping and segregation yields near-surface band bending and a built-in electric field that can promote electron-hole separation and suppress recombination, rationalising the observed activity gains.
Fields of Study & Subjects
Advanced Photocatalysis Techniques
TiO2 Photocatalysis and Solar Cells
Ferroelectric and Piezoelectric Materials
Publication details
- Journal / source
- Physical Chemistry Chemical Physics
- Volume
- 28
- Issue
- 8
- Pages
- 5111–5118
- Publication date
- 1 January 2026
- Language
- EN