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International Journal of Photoenergy
Volume 2015, Article ID 478978, 7 pages
http://dx.doi.org/10.1155/2015/478978
Research Article

Prediction of a New Phase of CuxS near Stoichiometric Composition

Department of Physics, University of Texas at Arlington, Arlington, TX 76019, USA

Received 16 November 2014; Revised 15 January 2015; Accepted 3 March 2015

Academic Editor: Mahmoud M. El-Nahass

Copyright © 2015 Prashant Khatri and Muhammad N. Huda. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. B. G. Caswell, G. J. Russell, and J. Woods, “Photoconductive effects in CdS-Cu2S photovoltaic cells,” Journal of Physics D: Applied Physics, vol. 8, no. 15, pp. 1889–1900, 1975. View at Publisher · View at Google Scholar · View at Scopus
  2. L. L. Kazmerski, F. R. White, and G. K. Morgan, “Thin-film CuInSe2/CdS heterojunction solar cells,” Applied Physics Letters, vol. 29, no. 4, p. 268, 1976. View at Publisher · View at Google Scholar
  3. J. A. Bragagnolo, A. M. Barnett, J. E. Phillips, R. B. Hall, A. Rothwarf, and J. D. Meakin, “The design and fabrication of thin-film CdS/Cu2S cells of 9.15-percent conversion efficiency,” IEEE Transactions on Electron Devices, vol. 27, no. 4, pp. 645–650, 1980. View at Publisher · View at Google Scholar
  4. W. D. Gill and R. H. Bube, “Photovoltaic properties of Cu2S-CdS heterojunctions,” Journal of Applied Physics, vol. 41, no. 9, pp. 3731–3738, 1970. View at Publisher · View at Google Scholar · View at Scopus
  5. R. W. Potter, “An electrochemical investigation of the system copper-sulfur,” Economic Geology, vol. 72, no. 8, p. 1524, 1977. View at Publisher · View at Google Scholar
  6. H. T. Evans Jr., “The crystal structures of low chalcocite and djurleite,” Zeitschrift für Kristallographie, vol. 150, pp. 299–320, 1979. View at Publisher · View at Google Scholar
  7. P. Lukashev, W. Lambrecht, T. Kotani, and M. van Schilfgaarde, “Electronic and crystal structure of Cu2−xS: full-potential electronic structure calculations,” Physical Review B, vol. 76, no. 19, Article ID 195202, 2007. View at Publisher · View at Google Scholar
  8. Q. Xu, B. Huang, Y. Zhao, Y. Yan, R. Noufi, and S. Wei, “Crystal and electronic structures of CuxS solar cell absorbers,” Applied Physics Letters, vol. 100, no. 6, Article ID 061906, 2012. View at Publisher · View at Google Scholar
  9. A. M. Al-Dhafiri, G. J. Russell, and J. Woods, “Degradation in CdS-Cu2S photovoltaic cells,” Semiconductor Science and Technology, vol. 7, no. 8, pp. 1052–1057, 1992. View at Publisher · View at Google Scholar · View at Scopus
  10. P. Kumar, R. Nagarajana, and R. Sarangi, “Quantitative X-ray absorption and emission spectroscopies: electronic structure elucidation of Cu2S and CuS,” Journal of Materials Chemistry C, vol. 1, no. 13, pp. 2448–2454, 2013. View at Publisher · View at Google Scholar
  11. M. Lotfipour, T. Machani, D. P. Rossi, and K. E. Plass, “Alpha-chalcocite nanoparticle synthesis and stability,” Chemistry of Materials, vol. 23, no. 12, pp. 3032–3038, 2011. View at Publisher · View at Google Scholar · View at Scopus
  12. T. Machani, D. P. Rossi, B. J. Golden, E. C. Jones, M. Lotfipour, and K. E. Plass, “Synthesis of monoclinic and tetragonal chalcocite nanoparticles by iron-induced stabilization,” Chemistry of Materials, vol. 23, no. 24, pp. 5491–5495, 2011. View at Publisher · View at Google Scholar · View at Scopus
  13. S. C. Riha, S. Jin, S. V. Baryshev, E. Thimsen, G. P. Wiederrecht, and A. B. F. Martinson, “Stabilizing Cu2S for photovoltaics one atomic layer at a time,” ACS Applied Materials & Interfaces, vol. 5, no. 20, pp. 10302–10309, 2013. View at Publisher · View at Google Scholar · View at Scopus
  14. E. Hirahara, “The physical properties of cuprous sulfides semiconductors,” Journal of the Physical Society of Japan, vol. 6, no. 6, pp. 422–427, 1951. View at Publisher · View at Google Scholar · View at Scopus
  15. L.-W. Wang, “High chalcocite Cu2 S: a solid-liquid hybrid phase,” Physical Review Letters, vol. 108, Article ID 085703, 2012. View at Publisher · View at Google Scholar
  16. B. J. Wuensch and M. J. Buerger, “The crystal structure of chalcocite, Cu2S,” Mineralogical Society of America—Special Papers, vol. 1, pp. 164–170, 1963. View at Google Scholar
  17. M. J. Buerger and B. J. Wuensch, “Distribution of atoms in high chalcocite, Cu2S,” Science, vol. 141, no. 3577, pp. 276–277, 1963. View at Publisher · View at Google Scholar · View at Scopus
  18. S. Djurle, “An X-ray study on the system Cu-S,” Acta Chemica Scandinavica, vol. 12, pp. 1415–1426, 1958. View at Publisher · View at Google Scholar
  19. G. Will, E. Hinze, and A. R. M. Abdelrahman, “Crystal structure analysis and refinement of digenite, Cu1.8S, in the temperature range 20 to 500°C under controlled sulfur partial pressure,” European Journal of Mineralogy, vol. 14, no. 3, pp. 591–598, 2002. View at Publisher · View at Google Scholar · View at Scopus
  20. K. Koto and N. Morimoto, “The crystal structure of anilite,” Acta Crystallographica Section B, vol. 26, no. 7, pp. 915–924, 1970. View at Publisher · View at Google Scholar
  21. G. Kresse and J. Furthmüller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Physical Review B, vol. 54, no. 16, pp. 11169–11186, 1996. View at Publisher · View at Google Scholar · View at Scopus
  22. G. Kresse and J. Furthmüller, “Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set,” Computational Materials Science, vol. 6, no. 1, pp. 15–50, 1996. View at Publisher · View at Google Scholar · View at Scopus
  23. J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Physical Review Letters, vol. 77, no. 18, pp. 3865–3868, 1996. View at Publisher · View at Google Scholar · View at Scopus
  24. P. E. Blöchl, “Projector augmented-wave method,” Physical Review B, vol. 50, no. 24, pp. 17953–17979, 1994. View at Publisher · View at Google Scholar · View at Scopus
  25. M. Gajdoscaron, K. Hummer, G. Kresse, J. Furthmuller, and F. Bechstedt, “Linear optical properties in the projector-augmented wave methodology,” Physical Review B, vol. 73, no. 4, Article ID 045112, 9 pages, 2006. View at Publisher · View at Google Scholar
  26. V. I. Anisimov, J. Zaanen, and O. K. Andersen, “Band theory and Mott insulators: Hubbard U instead of Stoner I,” Physical Review B, vol. 44, no. 3, pp. 943–954, 1991. View at Publisher · View at Google Scholar · View at Scopus
  27. S. L. Dudarev, G. A. Botton, S. Y. Savrasov, C. J. Humphreys, and A. P. Sutton, “Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA+U study,” Physical Review B: Condensed Matter and Materials Physics, vol. 57, no. 3, pp. 1505–1509, 1998. View at Publisher · View at Google Scholar · View at Scopus
  28. A. Jain, S. P. Ong, G. Hautier et al., “Commentary: the materials project: a materials genome approach to accelerating materials innovation,” APL Materials, vol. 1, no. 1, Article ID 011002, 2013. View at Publisher · View at Google Scholar · View at Scopus
  29. L. A. Curtiss, K. Raghavachari, P. C. Redfern, and J. A. Pople, “Assessment of Gaussian-2 and density functional theories for the computation of enthalpies of formation,” Journal of Chemical Physics, vol. 106, no. 3, pp. 1063–1079, 1997. View at Publisher · View at Google Scholar · View at Scopus
  30. K. Momma and F. Izumi, VESTA: A Three-Dimensional Visualization System, 2011.
  31. G. Liu, T. Schulmeyer, J. Brötz, A. Klein, and W. Jaegermann, “Interface properties and band alignment of Cu2S/CdS thin film solar cells,” Thin Solid Films, vol. 431-432, pp. 477–482, 2003. View at Publisher · View at Google Scholar · View at Scopus
  32. P. Sarker, D. Prasher, N. Gaillard, and M. N. Huda, “Predicting a new photocatalyst and its electronic properties by density functional theory,” Journal of Applied Physics, vol. 114, no. 13, Article ID 133508, 2013. View at Publisher · View at Google Scholar · View at Scopus
  33. M. N. Huda, Y. Yan, A. Walsh, S.-H. Wei, and M. M. Al-Jassim, “Group-IIIA versus IIIB delafossites: electronic structure study,” Physical Review B, vol. 80, Article ID 035205, 2009. View at Publisher · View at Google Scholar