Electronic structure of arsenic chalcogenides

David W. Bullett

doi:10.1103/PhysRevB.14.1683

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Electronic structure of arsenic chalcogenides

David W. Bullett^*

Department of Physics, University of California, Berkeley, California 94720
Materials and Molecular Research Division, Lawrence Berkeley Laboratory, Berkeley, California 94720

^*Supported in part by the Royal Commission for the Exhibition of 1851.

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Phys. Rev. B 14, 1683 – Published 15 August, 1976

DOI: https://doi.org/10.1103/PhysRevB.14.1683

Abstract

A nonempirical localized-orbital approach is used to calculate the electronic structure of ${As}_{2}$ $S_{3}$ , ${As}_{4}$ $S_{4}$ , ${As}_{2}$ ${Se}_{3}$ , ${As}_{4}$ ${Se}_{4}$ , and ${As}_{2}$ ${Te}_{3}$ crystals. Contributions of $s$ , $p σ$ , and $p$ lone-pair orbitals to the various molecular levels are illustrated. Densities of occupied states agree closely with experimental photoemission data. The fundamental absorption edges in ${As}_{2}$ $S_{3}$ and ${As}_{2}$ ${Se}_{3}$ are found to correspond to indirect gaps, but with several other indirect and direct transitions within a few tenths of an eV of the indirect edge, consistent with most of the optical-absorption studies. The method is readily applicable to the electronic structure of fully coordinated random networks but because of the severe self-consistency problems we are unable to tackle problems associated with thermal relaxation at wrongly coordinated atoms.

References (38)

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Amorphous and Liquid Semiconductors, edited by J. Tauc (Plenum, London, 1974)
Proceedings of the Fifth International Conference on Amorphous and Liquid Semiconductors, edited by J. Stuke and W. Brenig (Taylor and Francis, London, 1974)
S. G. Bishop and N. J. Shevchik, Phys. Rev. B 12, 1567 (1975)
K. S. Liang, J. Non-Cryst. Solids 18, 197 (1975)
W. R. Salaneck, K. S. Liang, A. Paton, and N. O. Lipari, Phys. Rev. B 12, 725 (1975)
P. W. Anderson, Phys. Rev. Lett. 34, 953 (1975)
R. A. Street and N. F. Mott, Phys. Rev. Lett. 35, 1293 (1975)
N. F. Mott, E. A. Davis, and R. A. Street, Philos. Mag. 32, 961 (1975)
N. Morimoto, Mineral J. (Sappora) 1, 160 (1954)
T. Ito, N. Morimoto, and R. Sadanga, Acta Crystallogr. 5, 775 (1952)
A. A. Vaipolin, Sov. Phys. Crystallogr. 10, 509 (1966)
P. Goldstein and A. Paton, Acta Crystallogr. B 30, 915 (1974)
J. Cornet and D. Rossier, J. Non-Cryst. Solids 12, 85 (1973)
G. J. Carron, Acta Crystallogr. 16, 338 (1963)
I. Chen, Phys. Rev. B 8, 1440 (1973)
A. I. Gubanov and S. M. Dunaevskii, Sov. Phys. Semicond. 8, 457 (1974)
I. Chen, Phys. Rev. B 11, 3976 (1975)
D. W. Bullett, Solid State Commun. 17, 965 (1975) M. J. Kelly and D. W. Bullett, ibid. 18, 593 (1976)
D. W. Bullett, Philos. Mag. 32, 1063 (1975)
F. Herman and S. Skillman, Atomic Structure Calculations (Prentice-Hall, Englewood Cliffs N.J., 1963)
E. Clementi, IBM J. Res. Dev. Suppl. 9, (1965)
D. W. Bullett, J. Phys. C 8, 2695 and 2707 (1975) P. W. Anderson, Phys. Rev. 181, 25 (1969)
M. Kastner, Phys. Rev. Lett. 28, 355 (1972)
R. Zallen, R. E. Drews, R. L. Emerald, and M. L. Slade, Phys. Rev. Lett. 26, 1564 (1971)
B. L. Evans and P. A. Young, Proc. R. Soc. A 297, 230 (1967)
R. F. Shaw, W. Y. Liang, and A. D. Yoffe, J. Non-Cryst. Solids 4, 29 (1970)
B. T. Kolomiets, T. F. Mazets, Sh. Sh. Sarsembinov, and Sh. M. Efendiev, J. Non-Cryst. Solids 8-10, 1010 (1972)
R. S. Sussman, I. G. Austin, and T. M. Searle, J. Phys. C 8, L564 (1975)
E. O. Kane, Phys. Rev. B 4, 1910 (1971) ibid.5, 1493 (1972) J. C. Inkson, J. Phys. C 6, L181 (1973)
H. Krebs and F. Schultze-Gebhardt, Acta Crystallogr. 8, 412 (1955) A. L. Renninger and B. L. Averbach, Phys. Rev. B 8, 1507 (1973) A. J. Leadbetter and A. J. Apling, J. Non-Cryst. Solids 15, 250 (1974) D. E. Sayers, F. W. Lythe, and E. A. Stern ()
B. A. Hatt, J. A. Savage, J. R. Bosnell, and R. M. Waghorne ()
W. E. Spear in
R. C. Zeller and R. O. Pohl, Phys. Rev. B 4, 2029 (1971)
D. W. Bullett, Solid State Commun. 17, 843 (1975)
S. G. Bishop, U. Strom, and P. C. Taylor, Phys. Rev. Lett. 34, 1346 (1975)
R. L. Myuller, in Solid State Chemistry, edited by Z. V. Borisova (Consultants Bureau, New York, 1966)

[c1] N. F. Mott and E. A. Davis, Electronic Processes in Noncrystalline Materials (Oxford U.P., Oxford, 1971)

[c2] Amorphous and Liquid Semiconductors, edited by J. Tauc (Plenum, London, 1974)

[c3] Proceedings of the Fifth International Conference on Amorphous and Liquid Semiconductors, edited by J. Stuke and W. Brenig (Taylor and Francis, London, 1974)

[c4] S. G. Bishop and N. J. Shevchik, Phys. Rev. B 12, 1567 (1975)

[c5] K. S. Liang, J. Non-Cryst. Solids 18, 197 (1975)

[c6] W. R. Salaneck, K. S. Liang, A. Paton, and N. O. Lipari, Phys. Rev. B 12, 725 (1975)

[c7] P. W. Anderson, Phys. Rev. Lett. 34, 953 (1975)

[c8] R. A. Street and N. F. Mott, Phys. Rev. Lett. 35, 1293 (1975)

[c9] N. F. Mott, E. A. Davis, and R. A. Street, Philos. Mag. 32, 961 (1975)

[c10] N. Morimoto, Mineral J. (Sappora) 1, 160 (1954)

[c11] T. Ito, N. Morimoto, and R. Sadanga, Acta Crystallogr. 5, 775 (1952)

[c12] A. A. Vaipolin, Sov. Phys. Crystallogr. 10, 509 (1966)

[c13] P. Goldstein and A. Paton, Acta Crystallogr. B 30, 915 (1974)

[c14] J. Cornet and D. Rossier, J. Non-Cryst. Solids 12, 85 (1973)

[c15] G. J. Carron, Acta Crystallogr. 16, 338 (1963)

[c16] I. Chen, Phys. Rev. B 8, 1440 (1973)

[c17] A. I. Gubanov and S. M. Dunaevskii, Sov. Phys. Semicond. 8, 457 (1974)

[c18] I. Chen, Phys. Rev. B 11, 3976 (1975)

[c19] D. W. Bullett, Solid State Commun. 17, 965 (1975) M. J. Kelly and D. W. Bullett, ibid. 18, 593 (1976)

[c20] D. W. Bullett, Philos. Mag. 32, 1063 (1975)

[c21] F. Herman and S. Skillman, Atomic Structure Calculations (Prentice-Hall, Englewood Cliffs N.J., 1963)

[c22] E. Clementi, IBM J. Res. Dev. Suppl. 9, (1965)

[c23] D. W. Bullett, J. Phys. C 8, 2695 and 2707 (1975) P. W. Anderson, Phys. Rev. 181, 25 (1969)

[c24] M. Kastner, Phys. Rev. Lett. 28, 355 (1972)

[c25] R. Zallen, R. E. Drews, R. L. Emerald, and M. L. Slade, Phys. Rev. Lett. 26, 1564 (1971)

[c26] B. L. Evans and P. A. Young, Proc. R. Soc. A 297, 230 (1967)

[c27] R. F. Shaw, W. Y. Liang, and A. D. Yoffe, J. Non-Cryst. Solids 4, 29 (1970)

[c28] B. T. Kolomiets, T. F. Mazets, Sh. Sh. Sarsembinov, and Sh. M. Efendiev, J. Non-Cryst. Solids 8-10, 1010 (1972)

[c29] R. S. Sussman, I. G. Austin, and T. M. Searle, J. Phys. C 8, L564 (1975)

[c30] E. O. Kane, Phys. Rev. B 4, 1910 (1971) ibid.5, 1493 (1972) J. C. Inkson, J. Phys. C 6, L181 (1973)

[c31] H. Krebs and F. Schultze-Gebhardt, Acta Crystallogr. 8, 412 (1955) A. L. Renninger and B. L. Averbach, Phys. Rev. B 8, 1507 (1973) A. J. Leadbetter and A. J. Apling, J. Non-Cryst. Solids 15, 250 (1974) D. E. Sayers, F. W. Lythe, and E. A. Stern ()

[c32] B. A. Hatt, J. A. Savage, J. R. Bosnell, and R. M. Waghorne ()

[c33] W. E. Spear in

[c35] R. C. Zeller and R. O. Pohl, Phys. Rev. B 4, 2029 (1971)

[c36] D. W. Bullett, Solid State Commun. 17, 843 (1975)

[c37] S. G. Bishop, U. Strom, and P. C. Taylor, Phys. Rev. Lett. 34, 1346 (1975)

[c38] R. L. Myuller, in Solid State Chemistry, edited by Z. V. Borisova (Consultants Bureau, New York, 1966)

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Electronic structure of arsenic chalcogenides

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