The stannite structured ZnAg₂SnS₄ was developed from its parent composition ZnAg₂GeS4, which is considered to be an excellent photocatalytic material, as the demands for photocatalytic effect on organic and waste water treatment have been increasing around the globe. First and foremost, the geometry optimization was performed by density functional theory (DFT) of the generalized gradient approximation (GGA) with Perdew–Burke–Ernzerhof (PBE)-ballpark figured as the successful candidate for computational screening containing heavy metal complexes. The structural geometry parameters were determined along with the electronic band structure, density of state (DOS), partial density of state (PDOS), Mulliken charge population, elastic constant, and optical characteristics. When the Ge (ZnAg₂GeS₄) atom has been swapped out by a Sn (ZnAg₂SnS₄) atom, the changes in band gap is noticeable, which rises from 0.94 eV to 1.15 eV with the same geometry and surface area. But, after 7% Fe doping, it has decreased to 0.32 eV. The PDOS demonstrates that the production of hydrogen for photocatalytic influence on wastewater treatment is dependent on the Fe atom's ability to induce and boost the electron density in both the conduction band and the valence band. The study of the elastic constant and mechanical constant revealed that these crystals are extremely stable in any environment. The dielectric constant and optical absorptions illustrate the superior evidence for photocatalytic activity. To sum up, it could be said that after doping of Fe, the elastic constant and mechanical constant show all universal anisotropic index crystals and ZnAg₂Sn_0.93Fe_0.07S₄ can absorb a variety of UV radiation, which raises the possibility that it could function as a photocatalyst.

中文翻译：

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通过第一性原理研究 ZnAg2SnS4 和 ZnAg2Sn0.93Fe0.07S4 光催化剂在废水处理中的结构、电子、弹性、机械和光电特性

亚锡矿结构的 ZnAg ₂ SnS ₄是从其母体成分 ZnAg _{2发展而来的}GeS4 被认为是一种优良的光催化材料，因为全球对有机物和废水处理的光催化作用的需求一直在增加。首先，几何优化是通过广义梯度近似 (GGA) 的密度泛函理论 (DFT) 进行的，其中 Perdew-Burke-Ernzerhof (PBE)-ballpark 被认为是包含重金属配合物的计算筛选的成功候选者。确定了结构几何参数以及电子能带结构、态密度 (DOS)、部分态密度 (PDOS)、Mulliken 电荷布居数、弹性常数和光学特性。当 Ge (ZnAg ₂ GeS ₄ ) 原子被 Sn (ZnAg ₂ SnS₄ ) 原子，带隙变化明显，在相同的几何形状和表面积下，带隙从 0.94 eV 上升到 1.15 eV。但是，在 7% Fe 掺杂后，它已降至 0.32 eV。PDOS 表明，光催化影响废水处理的氢气生产取决于 Fe 原子在导带和价带中诱导和提高电子密度的能力。弹性常数和机械常数的研究表明，这些晶体在任何环境中都非常稳定。介电常数和光吸收说明了光催化活性的优越证据。综上所述，可以说掺杂Fe后，弹性常数和机械常数均显示出所有通用的各向异性折射率晶体和ZnAg ₂ Sn_0.93 Fe _0.07 S ₄可以吸收多种紫外辐射，这增加了它作为光催化剂的可能性。