In II-VI compound semiconductors, we have used a comprehensive Green's function theory to study the vibrational properties of isotopic defects and to ascertain the microstructure of complex centers involving dopants and intrinsic impurities. The phonons generated by a realistic lattice-dynamical model for the host materials are integrated in simulating the Green's functions to help explicate the observed localized vibrational modes (LVMs) for various defect centers. Contrary to the distinct force constants required for isolated defects, the isotopic shift of LVMs has offered strong revelations for inflexible 'impurity-host' interactions in each isotopic defect. In compound semiconductors a unique force variation correlation with bond covalency is proposed providing corrections to the nearest-neighbor (NN) force constants for the closest mass isoelectronic and impurities carrying static charges. The articulation is extremely useful for defining perturbations and for analyzing the infrared absorption data on LVMs of complex defect centers. In corroboration with experiments, the Green's functions theory of impurity modes in Li-doped CdTe:Al (ZnSe:Al) has established second NN Li Cd(Zn)-Al Cd(Zn) pairs indicating the passivation of group-I acceptors via interaction with group-III elements as donors. The proposal of an antisite complex model Al Zn-Zn Se-Al Zn for the X center is consistent with the existing absorption results on impurity modes and is equally justified by theoretical considerations-making it the more likely identity for the native defect compensating neighboring Al Zn donors in ZnSe.
|Journal||Physical Review B - Condensed Matter and Materials Physics|
|Publication status||Published - 2012 May 8|
ASJC Scopus subject areas
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics