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MINDO/3 calculation of the electronic structure of silicon nitride

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Abstract

The electronic structure of silicon nitride has been calculated by the semiempirical quantumchemical method MINDO/3 in the cluster approximation. The effect of cluster size and of boundary conditions on the partial density of one-electron states is analyzed. The results of the calculation are compared with experimental data on amorphous silicon nitride. The origin of a peak in the upper part of the valence band, which is seen in the SiL2,3 spectrum but not reproduced in the calculations is discussed.

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Authors and Affiliations

  1. Institute of Semiconductor Physics, Siberian Branch of the Russian Academy of Sciences, 630090, Novosibirsk, Russia

    V. A. Gritsenko & Yu. N. Novikov

  2. Institute of Computer Technologies, Siberian Branch of the Russian Academy of Sciences, 630090, Novosibirsk, Russia

    Yu. N. Morokov

Authors
  1. V. A. Gritsenko
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  2. Yu. N. Novikov
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  3. Yu. N. Morokov
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Additional information

Fiz. Tverd. Tela (St. Petersburg) 39, 1342–1347 (August 1997)

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Gritsenko, V.A., Novikov, Y.N. & Morokov, Y.N. MINDO/3 calculation of the electronic structure of silicon nitride. Phys. Solid State 39, 1191–1196 (1997). https://doi.org/10.1134/1.1130131

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  • DOI: https://doi.org/10.1134/1.1130131

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