Structural, Electronic, Elastic, Mechanical, and Opto-Electronic Properties for ZnAg2SnS4 and ZnAg2Sn0.93Fe0.07S4 Photocatalyst Effort on Wastewater Treatment through the First Principle Study

The stannite structured ZnAg2SnS4 was developed from its parent composition ZnAg2GeS4, which is considered to be an excellent photocatalytic material, as the demands for effect on organic and waste water treatment have been increasing around globe. First foremost, geometry optimization performed by density functional theory (DFT) of generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE)-ballpark figured successful candidate computational screening containing heavy metal complexes. structural parameters were determined along electronic band structure, state (DOS), partial (PDOS), Mulliken charge population, elastic constant, optical characteristics. When Ge (ZnAg2GeS4) atom has swapped out a Sn (ZnAg2SnS4) atom, changes in gap noticeable, rises 0.94 eV 1.15 same surface area. But, after 7% Fe doping, it decreased 0.32 eV. PDOS demonstrates that production hydrogen influence wastewater dependent atom's ability induce boost electron both conduction valence band. study constant mechanical revealed these crystals are extremely stable any environment. dielectric absorptions illustrate superior evidence activity. To sum up, could said doping Fe, show all universal anisotropic index ZnAg2Sn0.93Fe0.07S4 can absorb variety UV radiation, raises possibility function photocatalyst.