title: Hole mediated coupling in Sr2Nb2O7 for visible light photocatalysis.
abstract: The band gap reduction and effective utilization of visible solar light are possible by introducing the anionic hole-hole mediated coupling in Sr(2)Nb(2)O(7). By using the first principles calculations, we have investigated the mono- and co-anionic doping (S, N and C) in layered perovskite Sr(2)Nb(2)O(7) 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) Sr(2)Nb(2)O(7) 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 Sr(2)Nb(2)O(7) can harvest a longer wavelength of the visible light spectrum as compared to the pure Sr(2)Nb(2)O(7) for efficient photocatalysis.
authors.affiliation: Condense Matter Theory Group, Department of Physics and Astronomy, Box 516, Uppsala University, 751 20, Uppsala, Sweden. jawad.nisar@physics.uu.se
authors.forename: Jawad
authors.initials: J
authors.lastname: Nisar
authors.forename: Biswarup
authors.initials: B
authors.lastname: Pathak
authors.forename: Baochang
authors.initials: B
authors.lastname: Wang
authors.forename: Tae Won
authors.initials: TW
authors.lastname: Kang
authors.forename: Rajeev
authors.initials: R
authors.lastname: Ahuja