Bandgap engineering of Cd1−xSrxO

Structural, electronic and optical properties of Cd_1−xSr_xO (0≤x≤1) are calculated for the first time using density functional theory. Our results show that these properties are strongly dependent on x. The bond between Cd and O is partially covalent and the covalent nature of the bond decreases as the concentration of Sr increases from 0% to 100%. It is found that Cd_1−xSr_xO is an indirect bandgap compound for the entire range of x and the bandgap of the alloy increases from 0.85 to 6.00 eV with the increase in Sr concentration. Frequency dependent dielectric functions ε₁(ω), ε₂(ω), refractive index n(ω) and absorption coefficient α(ω) are also calculated and discussed in detail. The peak value of refractive indices shifts to higher energy regions with the increase in Sr. The striking feature of these alloys is that Cd_0.5Sr_0.5O is an anisotropic material. The larger value of the extraordinary refractive index confirms that the material is positive birefringence crystal. The present comprehensive theoretical study of the optoelectronic properties of the material predicts that it can be effectively used in optoelectronic applications in the wide range of spectrum; IR, visible and UV.