caa a22 4500 463222970 CHVBK 20180405153218.0 cr unu---uuuuu 170326e20070301xx s 000 0 eng 10.1007/s10853-006-0415-y doi (NATIONALLICENCE)springer-10.1007/s10853-006-0415-y Optical band gap in the system ZnO1- x S x [Elektronische Daten] An experimental and quantum chemical study [S. Locmelis, C. Brünig, M. Binnewies, A. Börger, K. Becker, T. Homann, T. Bredow] The synthesis of single crystalline and polycrystalline material is reported in the system ZnO1-x S x . Substitution of oxygen by sulphur yields hexagonal wurtzite-type mixed crystals in the range 0≤x≤0.05. The cubic zincblende structure is observed for oxygen incorporation into ZnS for 0.96≤x≤1. At intermediate compositions, the system is two-phase. For both types of anion substitution, the band gap energies, as determined from optical transmission and remission experiments, are found to decrease from the pure end members. Quantum chemical calculations at density functional level identify local structural changes as the main factor responsible for the reduction of band gap energies. Springer Science+Business Media, LLC, 2006 Locmelis S. Institut für Anorganische Chemie, Universität Hannover, Callinstr. 9, 30167, Hannover, Germany aut Brünig C. Institut für Anorganische Chemie, Universität Hannover, Callinstr. 9, 30167, Hannover, Germany aut Binnewies M. Institut für Anorganische Chemie, Universität Hannover, Callinstr. 9, 30167, Hannover, Germany aut Börger A. Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, Hans-Sommer-Str. 10, 38106, Braunschweig, Germany aut Becker K. Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, Hans-Sommer-Str. 10, 38106, Braunschweig, Germany aut Homann T. Theoretische Chemie, Universität Hannover, Am Kleinen Felde 30, 30167, Hannover, Germany aut Bredow T. Theoretische Chemie, Universität Hannover, Am Kleinen Felde 30, 30167, Hannover, Germany aut Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/6(2007-03-01), 1965-1971 0022-2461 42:6<1965 2007 42 10853 https://doi.org/10.1007/s10853-006-0415-y text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10853-006-0415-y text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Locmelis S. Institut für Anorganische Chemie, Universität Hannover, Callinstr. 9, 30167, Hannover, Germany aut NATIONALLICENCE 700 1- Brünig C. Institut für Anorganische Chemie, Universität Hannover, Callinstr. 9, 30167, Hannover, Germany aut NATIONALLICENCE 700 1- Binnewies M. Institut für Anorganische Chemie, Universität Hannover, Callinstr. 9, 30167, Hannover, Germany aut NATIONALLICENCE 700 1- Börger A. Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, Hans-Sommer-Str. 10, 38106, Braunschweig, Germany aut NATIONALLICENCE 700 1- Becker K. Institut für Physikalische und Theoretische Chemie, Technische Universität Braunschweig, Hans-Sommer-Str. 10, 38106, Braunschweig, Germany aut NATIONALLICENCE 700 1- Homann T. Theoretische Chemie, Universität Hannover, Am Kleinen Felde 30, 30167, Hannover, Germany aut NATIONALLICENCE 700 1- Bredow T. Theoretische Chemie, Universität Hannover, Am Kleinen Felde 30, 30167, Hannover, Germany aut NATIONALLICENCE 773 0- Journal of Materials Science Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 42/6(2007-03-01), 1965-1971 0022-2461 42:6<1965 2007 42 10853 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer