MINDO 3 CALCULATION OF THE ELECTRONIC-STRUCTURE OF SILICON-NITRIDE/

The electronic structure of silicon nitride has been calculated by the semiempirical quantumchemical method MINDO/3 in the cluster approxima tion. The effect of cluster size and of boundary conditions on the par tial density of one-electron states is analyzed. The results of the ca lculation are compared with experimental data on amorphous silicon nit ride. The origin of a peak in the upper part of the valence band, whic h is seen in the SiL2,3 spectrum but not reproduced in the calculation s is discussed. (C) 1997 American Institute of Physics.