Forecasting optical response in lieu of electronic properties of Sn1-xCdxZrO3 for solar cell application: a DFT perspective

Concern has been raised during the last decade about energy production from economical sources. As a result, several aspects of pristine and cadmium (Cd) induced SnZrO 3 are investigated using first-principles calculations to forecast a material for applications, such as optical characteristics and optoelectronic devices, especially for solar cells. This study assesses the effects of the Cd on optical properties, structural properties, electrical band gap, and density of states. Generalized gradient approximation is used to examine how Cd affects the electronic behavior of the host material, thus directly influencing optical properties. Keeping the stability requirement in view, Cd is incorporated at the Sn site rather than the Zr site. Electronic bandgap ( E g ), due to the systematic and gradual inclusion of Cd at the Sn site in SZO, decreases due to the emergence of new gamma points from 1.777 to 0.588 eV. Along with making the band gap smaller, cadmium addition also transforms direct nature of E g into an indirect one. According to the density of states, P -states cause a decrease in the bandgap. The change in electronic properties directly influences the optical properties of SZO after Cd inclusion, such as refractive index dielectric function and other optical properties. The static refractive index for pristine SZO is 3.75, and we observe that it decreases due to Cd inclusion except at x = 0.33. The presented results predicted that the Cd-doped SZO is a replacement candidate for the present solar cell because of its optical response.