Structural, electronic and optical properties of CdxZn1 − xS alloys from first-principles calculations

•The systematic calculation on structural, electronic and optical properties of ternary CdxZn1 − xS alloy are performed.•We build two structures of ternary CdxZn1 − xS: wurtzite and zinc blende.•The fundamental bandgap decreases, accompanying this structural phase transition.•We report the structural phase transforms of CdxZn1 − xS alloys from wurtzite to zinc blende.

Structural, electronic and optical properties as well as structural phase transitions of ternary alloy CdxZn1 − xS have been investigated using the first-principles calculations based on the density functional theory. We found that the crystal structure of CdxZn1 − xS alloys transforms from wurtzite to zinc blende as Cd content of x=0.83x=0.83. Effect of Cd content on electronic structures of CdxZn1 − xS alloys has been studied. The bandgaps of CdxZn1 − xS alloys with wurtzite and zinc blende structures decrease with the increase of Cd content. Furthermore, dielectric constant and absorption coefficient also have been discussed in detail.