Determination of the mean inner potential in III-V semiconductors, Si and Ge by density functional theory and electron holography

P Kruse; M Schowalter; D Lamoen; A Rosenauer; D Gerthsen

doi:10.1016/j.ultramic.2005.06.057

Determination of the mean inner potential in III-V semiconductors, Si and Ge by density functional theory and electron holography

Ultramicroscopy. 2006 Jan;106(2):105-13. doi: 10.1016/j.ultramic.2005.06.057. Epub 2005 Jul 28.

Authors

P Kruse¹, M Schowalter, D Lamoen, A Rosenauer, D Gerthsen

Affiliation

¹ Laboratorium für Elektronenmikroskopie, Universität Karlsruhe, D-76128 Karlsruhe, Germany.

PMID: 16125323
DOI: 10.1016/j.ultramic.2005.06.057

Abstract

The mean inner potentials of various III-V semiconductors, Si and Ge have been calculated by density functional theory methods. For that purpose, the Coulomb potential of slabs consisting of a crystal and vacuum region has been computed and averaged inside the crystal region. The computed values are in agreement with experimental values obtained by electron holography for Si and GaAs. For the other semiconductors, the deviations are smaller than 0.8 V. The results from density functional theory are approximately 10% smaller than the values derived from atomic scattering factors computed by Hartree Fock calculations.