Optical signatures of defects in BiFeO${}_3$

Abstract

Optical absorption in rhombohedral BiFeO${}_3$ starts at photon energies below the photoemission band gap of $\approx$ 3 eV calculated from first principles. A shoulder at the absorption onset has so far been attributed to low-lying electronic transitions or to oxygen vacancies. In this work optical spectra are calculated ab initio to determine the nature of the optical transitions near the absorption onset of pristine BiFeO${}_3$, the effect of electron-hole interaction, and the spectroscopic signatures of typical defects, i.e. doping (excess electrons or holes), intrinsic defects (oxygen and bismuth vacancies), and low-energy structural defects (ferroelectric domain walls).

References in corpus (15)

• Optical Spectrum of MoS${}_2$: Many-body Effects and Diversity of Exciton States
• Very large spontaneous electric polarization in BiFeO3 single crystals at room temperature and its evolution under cycling fields
• Influence of strain and oxygen vacancies on the magnetoelectric properties of multiferroic bismuth ferrite
• Conduction through 71o domain walls in BiFeO3 thin films
• Conduction at domain walls in insulating Pb(Zr${}_{0.2}$Ti${}_{0.8}$)O${}_3$ thin films
• Role of Polar Phonons in the Photo Excited State of Metal Halide Perovskites
• Linear and Nonlinear Optical constants of BiFeO_3
• Hybrid functional study of proper and improper multiferroics
• Inter- and intra-layer excitons in MoS${}_2$/WS${}_2$ and MoSe${}_2$/WSe${}_2$ heterobilayers
• Efficacy of the DFT+U formalism for modeling hole polarons in perovskite oxides
• Domain walls in a perovskite oxide with two primary structural order parameters: first-principles study of BiFeO${}_3$
• Theory of phonon-assisted luminescence in solids: application to hexagonal boron nitride
• A variational polaron self-interaction corrected total-energy functional for charge excitations in wide-band gap insulators
• Electron trapping by neutral pristine ferroelectric domain walls in BiFeO${}_3$
• Erratum: Photovoltage from ferroelectric domain walls in BiFeO${}_3$

Cited by in corpus (2)

• Understanding electronic excited states in BiFeO${}_3$ via ab initio calculations and symmetry analysis
• Energy profile and hopping barriers for small electron polarons at ferroelectric domain walls in bismuth ferrite from first principles