Abstract
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.
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Dietl T, Ohno H, Matsakura F, Cibert J, Ferrand D (2000) Science 287:1019
Ohtomo A, Kawasaki M, Koida T, Masabuchi K, Koinuma H, Sakurai Y, Yoshida Y, Yasuda T, Segawa Y (1998) Appl Phys Lett 72:2466
Chpoopun S, Vispute RD, Yang W, Sharma RP, Venkatesan T, Shen H (2002) Appl Phys Lett 80:1529
Meyer BK, Polity A, Farangis B, He Y, Hasselkamp D, Krämer Th, Wang C (2004) Appl Phys Lett 85:4929
Jin Z, Fukumara T, Kawasaki M, Ando K, Saito H, Sekiguchi T, Yoo YZ, Murakami M, Matsumoto Y, Hasegawa T, Koinuma H (2001) Appl Phys Lett 78:3824
Yoo Y-Z, Fukumara T, Jin Z, Hasegawa K, Kawasaki M, Ahmet P, Chikow T, Koinuma H (2001) J Appl Phys 90:4246
Fukumura T, Jin Z, Kawasaki M, Shono T, Hasegawa T, Koshihara S, Koinuma H (2001) Appl Phys Lett 78:958
Kolesnik S, Dabrowski B (2004) J Appl Phys 96:5379
Yoo Y-Z, Jin T-W, Chikow T, Fukumara T, Kawasaki M, Koinuma H (2002) Appl Phys Lett 81:3798
Thomas J (1960) J Phys Solids 15:86
Landolt-Börnstein, In: Semiconductors, vol 17. Springer, Berlin 1982, p 50
Soref A, Moos HW (1964) J Appl Phys 35:2152
Wilke K-Th, Bohm J (1988) Kristallzüchtung. Verlag Harri Deutsch, Frankfurt/M
Elliot, (1998) The Physics and Chemistry of Solids, Wiley, New York, Chap. 5
Pankove JI, (1975) Optical Processes in Semiconductors, Dover Publications, New York, Chap. 3
Kubelka P, Munk F (1931) Z techn Phys 12:593
Yin S, Yamaki H, Zhang Q, Komatsu M, Wang J, Tang Q, Saito F, Sato T (2004) Solid State Ionics 172:205
Saunders R, Dovesi R, Roetti C, Orlando R, Zicovich-Wilson CM, Harrison NM, Doll K, Civalleri B, Bush I, D’Arco Ph and Llunell M (2003) CRYSTAL03 User’s Manual, University of Torino, Torino, http://www.crystal.unito.it/
Homann T, Hotje U, M Binnewies M, Börger A, Becker KD, Bredow T (2006) Solid State Sci 8:44
Theis D (1977) Phys Status Solidi B 79:125
Acknowledgements
The authors would like to acknowledge support by the Deutsche Forschungsgemeinschaft within the framework of the Priority Program 1136 “Substitutional Effects in Ionic Solids” and by the Fonds der Chemischen Industrie.
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Locmelis, S., Brünig, C., Binnewies, M. et al. Optical band gap in the system ZnO1 – x S x . An experimental and quantum chemical study. J Mater Sci 42, 1965–1971 (2007). https://doi.org/10.1007/s10853-006-0415-y
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DOI: https://doi.org/10.1007/s10853-006-0415-y