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No Access Submitted: 20 December 1994 Accepted: 02 June 1995 Published Online: 04 June 1998

  • Band offsets and optical bowings of chalcopyrites and Zn‐based II‐VI alloys

Journal of Applied Physics 78, 3846 (1995); https://doi.org/10.1063/1.359901
Su‐Huai Wei and Alex Zunger
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  • National Renewable Energy Laboratory, Golden, Colorado 80401
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  • Su‐Huai Wei
  • Alex Zunger
ABSTRACT
Using first‐principles band‐structure theory we have systematically calculated the (i) alloy bowing coefficients, (ii) alloy mixing enthalpies, and (iii) interfacial valence‐ and conduction‐band offsets for three mixed‐anion (CuInX2, X=S, Se, Te) and three mixed‐cation (CuMSe2, M=Al, Ga, In) chalcopyrite systems. The random chalcopyrite alloys are represented by special quasirandom structures (SQS). The calculated bowing coefficients are in good agreement with the most recent experimental data for stoichiometric alloys. Results for the mixing enthalpies and the band offsets are provided as predictions to be tested experimentally. Comparing our calculated bowing and band offsets for the mixed‐anion chalcopyrite alloys with those of the corresponding Zn chalcogenide alloys (ZnX, X=S, Se, Te), we find that the larger p−d coupling in chalcopyrite alloys reduces their band offsets and optical bowing. Bowing parameters for ordered, Zn‐based II‐VI alloys in the CuAu, CuPt, and chalcopyrite structures are presented: we find that ordered Zn2SeTe has bowing coefficients of 1.44 and 3.15 eV in the CuAu and CuPt structures, while the random ZnSexTe1−x alloy has a bowing of 1.14 eV. The band alignment between CuInSe2 and CuInSe2‐derived ordered vacancy compounds are also presented.

REFERENCES
Section:
Previous sectionNext section

  1. 1. J. L. Shay and J. H. Wernick, Ternary Chalcopyrite Semiconductors (Pergamon, Oxford, 1975). Google Scholar
  2. 2. L. Garbato, F. Ledda, and R. Rucci, Prog. Cryst. Growth Charact. 15, 1 (1987). Google ScholarCrossref
  3. 3. J. E. Jaffe and A. Zunger, Phys. Rev. B 28, 5822 (1983). Google ScholarCrossref, ISI
  4. 4. J. E. Jaffe and A. Zunger, Phys. Rev. B 29, 1882 (1984), and references therein. Google ScholarCrossref, ISI
  5. 5. J. K. Furdyna, J. Appl. Phys. 64, R29 (1988), and references therein. Google ScholarScitation, ISI
  6. 6. Landolt-Bornstein: Numerical Data and Functional Relationships in Science and Technology, edited by O. Madelung, M. Schulz, and H. Weiss, Vol. 17a,b (Springer, Berlin, 1982). Google Scholar
  7. 7. J. Hedstrom, H. J. Olsen, M. Bodegard, A. Kylner, L. Stolt, D. Hariskos, M. Ruckh, and H. W. Schock, Proceedings of the 23rd IEEE PV Specialists Conference (IEEE, New York, 1993), p. 364. Google Scholar
  8. 8. A. M. Gabor, J. R. Tuttle, D. S. Albin, M. A. Contreras, R. Noufi, and A. M. Hermann, Appl. Phys. Lett. 65, 198 (1994). Google ScholarScitation, ISI
  9. 9. For a review of device properties, see A. Rothwarf, Solar Cells 16, 567 (1986). Google ScholarCrossref
  10. 10. Cited in S. Chichibu et al., J. Cryst. Growth 140, 388 (1994). Google ScholarCrossref
  11. 11. L. Roa, C. Rincon, J. Gonzalez, and M. Quintero, J. Phys. Chem. Solids 51, 551 (1990). Google ScholarCrossref
  12. 12. S. Shirakata, A. Ogawa, S. Isomura, and T. Kariya, Jpn. J. Appl. Phys. Suppl. 32–3, 94 (1993). Google ScholarCrossref
  13. 13. L. K. Samanta, D. K. Ghosh, P. S. Ghosh, and S. Chatterjee, Cryst. Res. Technol. 28, 1175 (1993). Google ScholarCrossref
  14. 14. G. H. Chapman, J. Shewchun, J. J. Loferski, B. K. Garside, and R. Beaulieu, Appl. Phys. Lett. 34, 735 (1979). Google ScholarScitation
  15. 15. I. V. Bodnar, B. V. Korzun, and A. I. Lukomskii, Phys. Status Solidi B 105, K143 (1981). Google ScholarCrossref
  16. 16. M. Quintero and J. C. Woolley, J. Appl. Phys. 55, 2825 (1984). Google ScholarScitation
  17. 17. B. Abid, J. R. Gong, H. G. Goslowsky, and K. J. Bachmann, Proceedings of the 19th IEEE PV Specialists Conference (IEEE, New York, 1987), p. 1305. Google Scholar
  18. 18. J. Avon, K. Yoodee, and J. C. Woolley, Nuovo Cimento D 2, 1858 (1983). Google ScholarCrossref
  19. 19. S. Chatraphorn, T. Panmatarite, S. Pramatus, A. Prichavudhi, R. Kritaya-kirana, J.-O. Berananda, V. Sa-yakanit, and J. C. Woolley, J. Appl. Phys. 57, 1791 (1985). Google ScholarScitation
  20. 20. M. Quintero, R. Tovar, E. Guerrero, F. Sanchez, and J. C. Woolley, Phys. Status Solidi A 125, 161 (1991). Google ScholarCrossref
  21. 21. P. Grima, M. Quintero, C. Rincon, and J. C. Woolley, Solid State Commun. 67, 81 (1988). Google ScholarCrossref
  22. 22. N. Tsuboi, S. Kobayashi, F. Kaneko, and T. Maruyama, Jpn. J. Appl. Phys. 27, 972 (1988). Google ScholarCrossref
  23. 23. S. Shirakata, S. Chichibu, R. Sudo, A. Ogawa, S. Matsumoto, and S. Isomura, Jpn. J. Appl. Phys. 32, L1304 (1993). Google ScholarCrossref
  24. 24. I. V. Bodnar and A. I. Lukomskii, Phys. Status Solidi A 98, K165 (1986). Google ScholarCrossref
  25. 25. I. V. Bodnar, A. P. Bologa, and B. V. Korzun, Phys. Status Solidi B 109, k31 (1982). Google ScholarCrossref
  26. 26. T. F. Ciszek, R. Bacewicz, J. Durrant, S. K. Deb, and D. Dunlavy, Proceedings of the 19th IEEE PV Specialists Conference (IEEE, New York, 1987), p. 1448; Google Scholar
    R. Bacewicz, J. Durrant, T. F. Ciszek, and S. K. Deb, in Ternary and Multinary Compounds, edited by S. K. Deb and A. Zunger (MRS, Pittsburgh, 1987), p. 155. Google Scholar
  27. 27. J. Durran, SERI Technical Report RR-212-3064, 1987. Google Scholar
  28. 28. B. Dimmler, H. Dittrich, R. Menner, and H. W. Schock, Proceedings of the 19th IEEE PV Specialists Conference (IEEE, New York, 1987), p. 1454. Google Scholar
  29. 29. W. S. Chen, J. M. Stewart, B. J. Stanbery, W. E. Devaney, and R. A. Mickelsen, Proceedings of the 19th IEEE PV Specialists Conference (IEEE, New York, 1987), p. 1445. Google Scholar
  30. 30. D. S. Albin, J. J. Carapella, J. R. Tuttle, and R. Noufi, Mater. Res. Soc. Symp. Proc. 228, 267 (1991). Google ScholarCrossref
  31. 31. T. Tinoco, C. Rincon, M. Quintero, and G. S. Perez, Phys. Status Solidi A 124, 427 (1991). Google ScholarCrossref
  32. 32. T. Yamaguchi, J. Matsufusa, and A. Yoshida, Jpn. J. Appl. Phys. 31, L703 (1992). Google ScholarCrossref
  33. 33. C. Larez, C. Bellabarba, and C. Rincon, Appl. Phys. Lett. 65, 1650 (1994). Google ScholarScitation
  34. 34. L. G. Suslina, D. L. Fedorov, S. G. Konnikov, F. F. Kodzhespirow, A. A. Andreev, and E. G. Shariai, Fiz. Tekh. Poluprovodn. 11, 1934 (1977) Google Scholar
    [L. G. Suslina, D. L. Fedorov, S. G. Konnikov, F. F. Kodzhespirow, A. A. Andreev, and E. G. Shariai, Sov. Phys. Semicond. 11, 1132 (1977)]. Google Scholar
  35. 35. A. Ebina, E. Fukunaga, and T. Takahashi, Phys. Rev. B 10, 2495 (1974); Google ScholarCrossref, ISI
    L. Soonckindt, D. Etienne, J. P. Marchand, and L. Lassabatere, Surf. Sci. 86, 378 (1979); , Google ScholarCrossref
    D. Etienne, M. de Murcia, and G. Bougnot, Thin Solid Film 70, 285 (1980). , Google ScholarCrossref
  36. 36. R. Mach, P. Flogel, L. G. Suslina, A. G. Areshkin, J. Maege, and G. Voigt, Phys. Status Solidi B 109, 607 (1982); Google ScholarCrossref
    J. E. Nicholls, J. J. Davies, N. R. J. Podton, R. Mach, and G. O. Muller, J. Phys. Chem. 18, 455 (1985). , Google Scholar
  37. 37. A. A. El Shazly, M. M. H. El Naby, M. A. Kenawy, M. M. El Nahass, H. T. El Shair, and A. M. Ebrahim, Appl. Phys. A 36, 51 (1985). Google ScholarCrossref
  38. 38. A. Ebina, M. Yamamoto, and T. Takahashi, Phys. Rev. B 6, 3786 (1972). Google ScholarCrossref
  39. 39. M. J. S. P. Brasil, R. E. Nahory, F. S. Turco-Sandroff, H. L. Gilchrist, and R. J. Martin, Appl. Phys. Lett. 58, 2509 (1991). Google ScholarScitation, ISI
  40. 40. R. Hill and D. Richardson, J. Phys. C 6, L115 (1973). Google ScholarCrossref, ISI
  41. 41. K. S. Wong, H. Wang, I. K. Sou, Y. W. Chan, and G. K. L. Wong, Proceedings of 22nd International Conference on the Physics of Semiconductor (World Scientific, Singapore, 1994), p. 349. Google Scholar
  42. 42. P. Hohenberg and W. Kohn, Phys. Rev. 136, B864 (1964); Google ScholarCrossref, ISI
    W. Kohn and L. J. Sham, Phys. Rev. 140, A1133 (1965)., Phys. Rev. , Google ScholarCrossref, ISI
  43. 43. K. Hass, L. C. Davis, and A. Zunger, Phys. Rev. B 42, 3757 (1990). Google ScholarCrossref, ISI
  44. 44. Z. Q. Li and W. Potz, Phys. Rev. B 46, 2109 (1992). Google ScholarCrossref
  45. 45. K. A. Mader and A. Zunger, Appl. Phys. Lett. 64, 2882 (1994); Google ScholarScitation
    Phys. Rev. B (to be published). , Google Scholar
  46. 46. J. M. Sanchez, F. Ducastelle, and D. Gratias, Physica 182A, 334 (1984). Google ScholarCrossref
  47. 47. A. Zunger, S.-H. Wei, L. G. Ferreira, and J. E. Bernard, Phys. Rev. Lett. 65, 353 (1990); Google ScholarCrossref, ISI
    S.-H. Wei, L. G. Ferreira, J. E. Bernard, and A. ZungerPhys. Rev. B 42, 9622 (1990). , Google ScholarCrossref, ISI
  48. 48. R. Magri, S. Froyen, and A. Zunger, Phys. Rev. B 44, 7947 (1991). Google ScholarCrossref, ISI
  49. 49. S.-H. Wei and A. Zunger, Phys. Rev. B 43, 1662 (1991); Google ScholarCrossref
    S.-H. Wei and A. Zunger, 14272 (1991)., Phys. Rev. B, , Google ScholarCrossref
  50. 50. Z. W. Lu, S.-H. Wei, and A. Zunger, Phys. Rev. B 44, 10470 (1991). Google ScholarCrossref
  51. 51. Z. W. Lu, S.-H. Wei, and A. Zunger, Phys. Rev. B 45, 10314 (1992). Google ScholarCrossref
  52. 52. P. N. Keating, Phys. Rev. 145, 637 (1966). Google ScholarCrossref, ISI
  53. 53. J. L. Martins and A. Zunger, Phys. Rev. B 30, 6217 (1987). Google ScholarCrossref
  54. 54. L. Vegard, Z. Phys. 5, 17 (1921). Google ScholarCrossref
  55. 55. H. W. Spiess, V. Haeberln, G. Brandt, A. Rauber, and J. Schneider, Phys. Status Solidi B 62, 183 (1974). Google ScholarCrossref
  56. 56. S.-H. Wei and H. Krakauer, Phys. Rev. Lett. 55, 1200 (1985), and references therein. Google ScholarCrossref, ISI
  57. 57. D. M. Ceperly and B. J. Alder, Phys. Rev. Lett. 45, 566 (1980). Google ScholarCrossref, ISI
  58. 58. J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981). Google ScholarCrossref, ISI
  59. 59. S. Froyen, Phys. Rev. B 39, 3168 (1989). Google ScholarCrossref, ISI
  60. 60. J. J. Hopfield, J. Phys. Chem. Solids 15, 97 (1960). Google ScholarCrossref, ISI
  61. 61. J. E. Bernard and A. Zunger, Phys. Rev. B 36, 3199 (1987). Google ScholarCrossref, ISI
  62. 62. S.-H. Wei and A. Zunger, Phys. Rev. Lett. 59, 144 (1987). Google ScholarCrossref, ISI
  63. 63. S.-H. Wei and A. Zunger, Phys. Rev. B 37, 8958 (1988). Google ScholarCrossref, ISI
  64. 64. S.-H. Wei, in II-VI Semiconductor Compounds, edited by M. Jain (World Scientific, Singapore, 1993). Google Scholar
  65. 65. A. J. Nelson, C. R. Schwerdtfeger, S.-H. Wei, A. Zunger, D. Rioux, R. Patel, and H. Hochst, Appl. Phys. Lett. 62, 2557 (1993). Google ScholarScitation, ISI
  66. 66. A. Franceschetti, S.-H. Wei, and A. Zunger, Phys. Rev. B 50, 17797 (1994). Google ScholarCrossref
  67. 67. F. H. Pollak and M. Cardona, Phys. Rev. 172, 816 (1968). Google ScholarCrossref, ISI
  68. 68. C. G. Van de Walle, Phys. Rev. B 39, 1871 (1989). Google ScholarCrossref, ISI
  69. 69. S.-H. Wei and A. Zunger, Appl. Phys. Lett. 63, 2549 (1993). Google ScholarScitation
  70. 70. J. O. McCaldin, T. C. McGill, and C. A. Mead, Phys. Rev. Lett. 36, 56 (1976). Google ScholarCrossref, ISI
  71. 71. S.-H. Wei and A. Zunger (unpublished). Google Scholar
  72. 72. A. D. Katnani and G. Margaritondo, J. Appl. Phys. 54, 2522 (1983). Google ScholarScitation, ISI
  73. 73. T. Nakayama, J. Phys. Soc. Jpn. 61, 2434 (1992). Google ScholarCrossref
  74. 74. Y. Rajakarunanayake, M. C. Phillips, J. O. McCaldin, D. H. Chow, D. A. Collins, and T. C. McGill, Proc. SPIE 1285, 142 (1990). Google ScholarCrossref
  75. 75. M. Ukita, F. Hiei, K. Nakano, and A. Ishibashi, Appl. Phys. Lett. 66, 209 (1995). Google ScholarScitation
  76. 76. B. Freytag, Semicond. Sci. Technol. 10, 270 (1995), and references therein. Google ScholarCrossref
  77. 77. D. Schmid, M. Ruckh, F. Grunwald, and H. W. Schock, J. Appl. Phys. 73, 2902 (1993). Google ScholarScitation, ISI
  78. 78. S.-H. Wei and A. Zunger (unpublished). Google Scholar
  79. 79. A. Zunger and A. J. Freeman, Phys. Rev. B 16, 2901 (1977). Google ScholarCrossref
  80. 80. T. Tinoco, M. Quintero, and C. Rincon, Phys. Rev. B 44, 1613 (1991). Google ScholarCrossref, ISI
  81. 81. J. C. Phillips, Bonds and Bands in Semiconductors (Academic, New York, 1973). Google Scholar
  82. 82. S.-H. Wei and A. Zunger, Phys. Rev. B 39, 3279 (1989). Google ScholarCrossref, ISI
  83. 83. S.-H. Wei, D. B. Laks, and A. Zunger, Appl. Phys. Lett. 62, 1937 (1993). Google ScholarScitation, ISI
  84. 84. M. A. Ryan, M. W. Peterson, D. L. Williamson, J. S. Frey, G. E. Maciel, and B. A. Parkinson, J. Mater. Res. 2, 528 (1987). Google ScholarCrossref
  85. 85. S.-H. Wei, L. G. Ferreira, and A. Zunger, Phys. Rev. B 45, 2533 (1992). Google ScholarCrossref, ISI
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