The electronic structures and optical properties of B, C or N doped BaTiO3

Abstract

The electronic structures and optical properties of Boron, Carbon or Nitrogen doped BaTiO3 are calculated by the first-principles calculations. The doped atoms decrease the band gap of BaTiO3 significantly, which could increase the host material ability to absorb the visible light. The absorption spectrum calculations confirm that both Boron and Carbon-doped BaTiO3 have a favorable performance in the absorption of visible light. However, Nitrogen-doped BaTiO3 doesn't present the improvement. BaTiO3 doped with Boron or Carbon is expected to be a new class of perovskite materials for the field of solar energy.