NaSn₂P₂ is a recently discovered superconducting system belonging to a particular class of materials with van der Waals (vdW) structure. There is enormous interest in vdW compounds because of their intriguing electrical, optical, chemical, thermal, and superconducting state properties. We have studied the pressure dependent structural, thermo-physical, electronic band structure, and superconducting state properties of this quasi-two dimensional system in details for the first time via ab initio technique. The optical properties are also investigated for different electric field polarizations for the first time. Structural, electronic, and optical properties were explored via density functional theory (DFT) calculations. Thermal properties were investigated using the quasi-harmonic Debye model. NaSn₂P₂ is found to be mechanically stable in the pressure range 0–3.0 GPa. The elastic anisotropy indices point towards high level of mechanical and bonding anisotropy in NaSn₂P₂ consistent with its highly layered structure. The elastic constants, moduli, and Debye temperature (θ_D) show non-monotonic variation with pressure, particularly close to 1.0 GPa. The pressure dependent superconducting transition temperature, T_c, of NaSn₂P₂ is predicted to vary strongly with the pressure dependent variation of θ_D. The electronic energy dispersion curves, E(k), reveal high level of direction dependence; the effective masses of charge carries are particularly high for the out-of-plane (c-axis) charge transport. The optical parameters compliment the underlying electronic energy density of states features and are weakly dependent on the polarization of the incident electric field. The reflectivity of NaSn₂P₂ is very high in the visible region and remains quite high and non-selective over an extended energy range in the ultraviolet region. The absorption coefficient is also high in the mid-ultraviolet band. All these optical features render NaSn₂P₂ suitable for optoelectronic device applications.

NaSn ₂ P ₂是最近发现的超导系统，属于具有范德华（vdW）结构的特定材料类别。由于vdW化合物具有吸引人的电，光，化学，热和超导状态特性，因此对它们非常感兴趣。我们通过从头算技术首次详细研究了该准二维系统的压力相关结构，热物理，电子能带结构和超导状态特性。首次还针对不同的电场极化研究了光学性质。通过密度泛函理论（DFT）计算来探索结构，电子和光学性质。使用准谐波德拜模型研究了热性能。NaSn ₂ P ₂被发现在0–3.0 GPa的压力范围内机械稳定。NaSn ₂ P ₂的弹性各向异性指数指向较高的机械各向异性和结合各向异性，这与其高度分层的结构一致。弹性常数，模量，和德拜温度（θ _d）示出用压力非单调的变化，特别是接近为1.0GPa。该压力取决于超导转变温度，Ť _Ç，NASN的₂ P ₂被预测为与压力有关的变化而变化强烈θ _d。电子能量色散曲线E（k），显示出高度的方向依赖性；对于平面外（c轴）电荷传输，电荷携带的有效质量特别高。光学参数补充了状态特征的基本电子能量密度，并且弱依赖于入射电场的极化。NaSn ₂ P ₂在可见光区域的反射率非常高，并且在紫外光区域的扩展能量范围内保持很高的非选择性。在中紫外波段吸收系数也很高。所有这些光学特性使NaSn ₂ P ₂适用于光电设备应用。