The sensitivity of defect energy levels in semiconductors to the host band structures and impurity potentials has been studied for approximately 30 impurities in CdTe using four different band-structure models. The discrepancies in the defect levels between two different sets of band structures and impurity potentials are found to range from less than 0.1 eV to the whole band gap (1.6 eV). The band-structure effects are analyzed here in terms of detailed partial densities of states. Examples of contradictory predictions from different band structures are illustrated, and ways to improve the theory are suggested.

• Received 10 December 1984

DOI:https://doi.org/10.1103/PhysRevB.31.6490