Theoretical Investigations of the Energy Levels of Defects in Germanium
The donor and acceptor levels of defects in Ge as well as in Si are found using a local density functional method applied to large H-terminated defective clusters. The surfaces of the clusters are modified so that their band gaps are aligned with experimental values. It is shown that the resulting energies of the first donor and acceptor levels are within about 0.2 eV of the experimental values.
B. Pichaud, A. Claverie, D. Alquier, H. Richter and M. Kittler
R. Jones et al., "Theoretical Investigations of the Energy Levels of Defects in Germanium", Solid State Phenomena, Vols. 108-109, pp. 697-702, 2005