Hole mediated coupling in Sr2Nb2O7 for visible light photocatalysis

• The band gap reduction and effective utilization of visible solar light are possible by introducing the anionic hole-hole mediated coupling in Sr2Nb2O7. By using the first principles calculations, we have investigated the mono-and co-anionic doping (S, N and C) in layered perovskite Sr2Nb2O7 for the visible-light photocatalysis. Our electronic structure and optical absorption study shows that the mono- (N and S) and co-anionic doped (N-N and C-S) Sr2Nb2O7 systems are promising materials for the visible light photocatalysis. The calculated binding energies show that if the hole-hole mediated coupling could be introduced, the co-doped systems would be more stable than their respective mono-doped systems. Optical absorption curves indicate that doping S, (N-N) and (C-S) in Sr2Nb2O7 can harvest a longer wavelength of the visible light spectrum as compared to the pure Sr2Nb2O7 for efficient photocatalysis.

Ämnesord

NATURVETENSKAP  -- Kemi -- Fysikalisk kemi (hsv//swe)

NATURAL SCIENCES  -- Chemical Sciences -- Physical Chemistry (hsv//eng)

NATURVETENSKAP  -- Fysik (hsv//swe)

NATURAL SCIENCES  -- Physical Sciences (hsv//eng)

Publikations- och innehållstyp

ref (ämneskategori)

art (ämneskategori)