Theoretical investigation of the electronic properties, and first and second harmonic generation for cadmium...

We present the results of the ab initio theoretical study of the electronic properties, and first and second harmonic generation for CdX compounds with zinc-blende structure performed using the full potential linearized augmented plane wave method. Our calculations show that these compounds have similar structures. The valence band maximum and the conduction band minimum are located at Gamma, resulting in a direct energy gap. The energy gap of these compounds decreases when S is replaced by Se and Se by Te, in agreement with the experimental data and previous theoretical work. This can be attributed to the increase in the bandwidth of the conduction bands. The optical spectra are analyzed and the origin of some of the peaks in the spectra is discussed in terms of the calculated electronic structure. Our calculations for the linear optical properties show excellent agreement with the available experimental data.