Semi-empirical tight binding calculations for the energy bands of the diamond and zincblende type semiconductors

A semi-empirical molecular orbital theory is applied to study the band structures of the elemental (group IV) and III-V compound semiconductors. The various parameterizational procedures of the elemental semiconductors are carefully studied and some of the results applied to the III-V compounds to establish good sets of parameters for them. It is found that the orbital exponents are a set of very sensitive and important parameters in determining the correct shape of the bands in all the semiconductors. (author)