Electronic and structural properties of II-VI ternary alloys and superlattices
Using a combination of first-principles molecular dynamics and conventional electronic-structure calculational methods, we examine the pronounced bowing phenomenon, which characterizes the direct energy gap EΓg in ZnSe1−xTex alloys. The bowing of EΓg is found to be attributable to significant electronegativity difference between the two anions. We also examine the structure of sinusoidally modulated ZnSe1−xTex superlattices whose composition varies in the range of 0.25x bows down for both Zn1−xBexSe and Zn1−xCdxSe in agreement with experimental data.
Physical Review B