We report theoretical calculations of the band structure of
AgCd2GaS4
using the full-potential linear augmented plane wave method and experimental
measurements of the valence band x-ray photoelectron spectroscopy. We find that the
valence band maximum and the conduction band minimum are located at the
Γ
point of the Brillouin zone resulting in a direct energy gap of 1.0 eV compared to our
measured experimental value of 2.15 eV. Our analysis of the partial density of states shows
that there is a weak covalent interaction between Ag and Ga atoms and between Ag and
Cd atoms, and a substantial covalent interaction between Ag and S atoms. Thus the
Ga–Ag and Cd–Ag bonds are basically of ionic character, and Ag–S bonds are of covalent
character. The theoretical results of the density of states are in agreement with the valence
band x-ray photoelectron spectroscopy measurements with respect to spectral peak
positions. We have analyzed the calculated density of states and find a strong/weak
hybridization between the Ag, Cd, Ga and S states in the valence and conduction bands.