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Interface structure of -Bi2O3/Bi2SiO5 junction considered as a model for photocatalytically active Bi-based composites formation was studied by means of density functional theory. Atomic and electronic structures of both composite and its bulk counterparts were discussed. -Bi2O3 (001) and Bi2SiO5 (100) (√2x√2)R45 surfaces were chosen for modeling due to their structural similarity. Calculations were performed using OpenMX quantum chemical package. PBE exchange correlation functional and standard recommended PAO and VPS settings were used. Grimme D3–BJ correction was implemented to describe dispersion interaction between the slabs. 69 PHOTONICS OF OPTICAL MATERIALS AND OPTOELECTRONICS SESSION B Both unit cell parameters and band structures of preliminary calculated bulk crystals of -Bi2O3 and Bi2SiO5 were found to be in good agreement with experimental and theoretical data available. Nevertheless, interface formation leads to significant redistribution of electronic states narrowing the band gap down to 0.21 eV. However, the composite preserves indirect nature of the gap (  ) characteristic for bismuth oxide. Optical spectra were calculated for bulk crystals and the β-Bi2O3/Bi2SiO5 hybrid structure. The role of spin-orbit coupling in these compounds was investigated as well.