Quasiparticle band structure of thirteen semiconductors and insulators

Abstract

By using a model dielectric matrix in electron self-energy evaluations the computational effort of a quasiparticle band-structure calculation for a semiconductor is greatly reduced. Applications to various systems with or without inversion symmetry, having narrow or wide band gaps, and semiconductor alloys demonstrate the reliability and accuracy of the method. Calculations have been performed for thirteen semiconducting or insulating materials: Si, LiCl, AlP, AlAs, AlSb, GaP, GaAs, GaSb, InP, InAs, InSb, and the ${\mathrm{Al}}_{0.5}$ ${\mathrm{Ga}}_{0.5}$As and ${\mathrm{In}}_{0.53}$ ${\mathrm{Ga}}_{0.47}$As alloys. Excellent agreement with experimental results is obtained for the quasiparticle energies for these materials. The only three exceptions, E(${\mathrm{\Gamma }}_{1\mathit{c}}$) of AlP, E(${\mathit{L}}_{1\mathit{c}}$) of AlAs, and E(${\mathit{L}}_{1\mathit{c}}$) of AlSb are discussed and attributed to various experimental uncertainties. Several other quasiparticle-excitation-related properties are also examined in this work. The many-body corrections to the eigenvalues of the valence-band-maximum states obtained from the local-density approximation are calculated for the zinc-blende-structure semiconductors, which are widely used in semiconductor-interface studies. In the present approach, the static screening of the Coulomb interaction between two electrons in a crystal is determined using a model that depends only on the local charge densities at these two points. Since a direct quantitative modeling of the electron self-energy operator has proven difficult, the successful application of the present model-dielectric-function scheme in self-energy calculations makes possible detailed studies of the quasiparticle properties of rather complex systems, which would be otherwise computationally too demanding.