Abstract
Quantum-chemical simulation of the influence of defects, such as hypervalent configurations and dipole valence-alteration pairs, on the IR-absorption spectrum and the electronic structure of a-Se has been carried out. It was shown that the formation of dipole valence-alteration pairs gives rise to an additional peak in the high-frequency region (337 cm-1) and that the hypervalent configuration yields two additional peaks near the fundamental frequency of stretching vibrations. It was ascertained that the formation of hypervalent configurations causes significant shifts of the highest occupied and lowest unoccupied molecular orbitals, which should give rise to localized states in the band gap. These states can act as both electron traps and donors. In the X-ray-emission spectrum, only one of the defects considered here gives rise to an additional peak, which is spaced from the upper edge of the absorption band by 1.5 eV, which makes it possible to detect it experimentally.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
N. F. Mott and E. A. Davis, Electronic Processes in Non-Crystalline Materials (Clarendon Press, Oxford, 1979; Mir, Moscow, 1982).
M. Kastner, D. Adler, and H. Fritzsche, Phys. Rev. Lett. 37, 1504 (1976).
S. A. Dembovskii and E. A. Chechetkina, Glass Formation (Nauka, Moscow, 1999), p. 179.
M. I. Klinger and V. G. Karpov, Zh. Éksp. Teor. Fiz. 82, 1687 (1982) [Sov. Phys. JETP 55, 976 (1982)].
D. Vanderbilt and J. D. Joannopoulous, Phys. Rev. B 22, 2927 (1980).
D. Vanderbilt and J. D. Joannopoulous, Phys. Rev. B 27, 6311 (1983).
D. Hohl and R. O. Jones, Phys. Rev. B 43, 3856 (1991).
S. A. Dembovskii, A. S. Zyubin, and F. V. Grigor’ev, Fiz. Tekh. Poluprovodn. (St. Petersburg) 32, 944 (1998) [Semiconductors 32, 843 (1998)].
A. S. Zyubin, F. V. Grigor’ev, and S. A. Dembovskii, Zh. Neorg. Khim. 48 (2003) (in press).
M. J. Frish, G. W. Trucks, and H. B. Schlegel, Gaussian 94 (Revision D.1) (Gaussian, Pittsburg, PA, 1995).
M. W. Schmidt, K. K. Baldridge, J. A. Boatz, et al., J. Comput. Chem. 14, 1347 (1993).
R. Zallen and G. Lucovsky, in Selenium, Ed. by. R. A. Zhigaro and N. C. Cooper (Van Nostrand-Reinhold, New York, 1974), p. 167.
Author information
Authors and Affiliations
Additional information
__________
Translated from Fizika i Tekhnika Poluprovodnikov, Vol. 37, No. 5, 2003, pp. 616–621.
Original Russian Text Copyright © 2003 by Zyubin, Grigor’ev, Dembovski\(\overset{\lower0.5em\hbox{$\smash{\scriptscriptstyle\smile}$}}{l} \).
Rights and permissions
About this article
Cite this article
Zyubin, A.S., Grigor’ev, F.V. & Dembovskii, S.A. Quantum-chemical simulation of the influence of defects on the infrared spectrum and the electronic structure of a-Se. Semiconductors 37, 598–603 (2003). https://doi.org/10.1134/1.1575368
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1134/1.1575368