Metal tin sulfides, ${\text{MSnS}}_3(\text{M}=\text{Hf},\text{Zr})$ are quasi-one-dimensional compounds that crystallize in the orthorhombic space group. First-principles density functional theory calculations were performed using GGA + U and HSE06 methods to analyze their structural, electronic and optical properties. It was observed that the structural and optical properties are in good agreement with available experimental results. Structural studies showed that the ${\text{HfSnS}}_3$ and ${\text{ZrSnS}}_3$ are quasi-one-dimensional compounds with similar lattice parameters. Electronic structure calculations reveal that both compounds are indirect band gap semiconductors with band gap values of 1.72 eV and 1.85 eV respectively. Optical properties of both materials were studied using GGA + U method. The calculations indicate that both ${\text{MSnS}}_3(\text{M}=\text{Hf},\text{Zr})$ compounds exhibit a large birefringence with a comparatively large optical anisotropy.

金属硫化锡 ${\text{MSnS}}_3（\text{中号}=\text{高频}，\text{锆}）$是在正交空间群中结晶的准一维化合物。使用GGA + U和HSE06方法进行第一性原理密度泛函理论计算，以分析其结构，电子和光学性质。观察到结构和光学性质与可获得的实验结果很好地吻合。结构研究表明${\text{硫化锡}}_3$ 和 ${\text{锆石}}_3$是具有相似晶格参数的准一维化合物。电子结构计算表明，这两种化合物都是带隙值分别为1.72 eV和1.85 eV的间接带隙半导体。使用GGA + U方法研究了这两种材料的光学性能。计算表明，两者${\text{MSnS}}_3（\text{中号}=\text{高频}，\text{锆}）$ 化合物显示出大的双折射，同时具有较大的光学各向异性。