First-principles Study on Electronic Structure of Bi-doped BaSnO3
Abstract：Electronic structures of Bi-doped perovskite BaSnOa have been investigated within the first- principles full potential linearized augmented plane-wave（FP-LAPW）method. Results reveal that, BaSnO3 is an indirect band-gap material, its band-gap is 0.33 eV, and its absorption ability is very weak. But the Bi-doped product Ba1-xBix SnO3 turned out to be a direct material, with its band-gap and lattice constant all decreased. With the increase of doping amount, the Fermi level moves to high energy, which will highly increase the dielectric constant and decrease the dielectric losing, showing that doping has improved the light absorption and photocatalysis of Ba1-xBixSnO3 and that Ba1-xBixSnO3 is a potential optical material with good prospect of future development.
Keywords：first principlesDFTelectronic structureoptical propertyferroelectric
Publication Date：2012-01-01
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：6( 34-39 )