The electronic structure of defect chalcopyrite CdGaSe as determined from first principles calculations and X-ray spectroscopy studies.

The total and partial densities of states of all components of CdGaSe are calculated using the modified ab initio augmented plane wave (APW) method implemented in the WIEN2k software package. The results of the APW calculations indicate that in the CdGaSe compound, the Se p states are the main contributions to the valence band, and their contribution is maximum at the top of the valence band, meanwhile at the bottom of the conduction band the contributions of the Ga s* states dominate. According to the theoretical APW-calculations, the Cd d and Ga p electronic states also contribute sufficiently to the valence band (mostly at the bottom and at the top of the band respectively) in CdGaSe. The joint alignment of Cd Lβ, Ga Kβ and Se Kβ X-ray emission bands and of the X-ray photoelectron spectrum of the valence electrons obtained for the CdGaSe single crystal, in a common energy scale, shows good agreement of the obtained theoretical and experimental data referring to the characteristic properties of the electronic structure of the CdGaSe compound. [ABSTRACT FROM AUTHOR]