The out of a plane (OOP) distortions in the geometric structure of Nickel (II) tetraphenylporphyrin (NiTPP) were calculated by quantum chemical calculation using semi-empirical PM3, PM6, and DFT methods. NiTPP thin films were deposited onto FTO substrates using the spin coating method on different thicknesses (80, 120, and 170 nm). The x-ray diffraction (XRD) patterns for all thicknesses exposed that NiTPP/FTO films were in the tetragonal phase structure. As the thickness grows, the crystallite size rises, and film morphology looks to be uniform and the small grains start to agglomerate to form big grains. The Raman spectra were checked and assigned for the powder and various thicknesses NiTPP/FTO thin films in the spectral range between 200−1800 cm⁻¹. According to Tauc’s relation, the indirect energy bandgaps values were decreased as the film thickness rises. The optical constants (n& k), electronic polarizability ${\text{α}}_{\text{e}}$ the complex dielectric constant (ε₁& ε₂), and optical conductivity ${\text{σ}}_{\text{o}\text{p}\text{t}}$ were calculated as a function in film thickness. In addition, the nonlinear susceptibility ${\text{χ}}^{(3)}$, non-linear refractive index ${\text{χ}}^{(3)},$ and nonlinear absorption coefficient (β_c) were estimated in the wavelength range 300−1000 nm by semi-empirical calculation. The findings obtained indicate that the spin-coated NiTPP/FTO thin films exhibit strong nonlinear optical (NLO) properties that are probable candidates for optoelectronic devices fabrication.

镍（II）四苯基卟啉（NiTPP）的几何结构中的平面外（OOP）畸变是使用半经验PM3，PM6和DFT方法通过量子化学计算来计算的。使用旋涂法将NiTPP薄膜以不同的厚度（80、120和170 nm）沉积到FTO基板上。NiTPP / FTO膜呈四方相结构，所有厚度的X射线衍射（XRD）图都暴露出来。随着厚度的增加，微晶尺寸增大，并且膜形态看起来均匀，并且小晶粒开始聚结形成大晶粒。检查拉曼光谱，并在200-1800 cm ^-1的光谱范围内分配粉末和各种厚度的NiTPP / FTO薄膜。根据Tauc的关系，随着膜厚度的增加，间接能带隙值减小。光学常数（n＆k），电子极化率${\text{α}}_{\text{Ë}}$复数介电常数（ε ₁＆ε ₂），和光电导${\text{σ}}_{\text{Ø}\text{p}\text{Ť}}$计算为膜厚度的函数。另外，非线性磁化率${\text{χ}}^{（3）}$，非线性折射率 ${\text{χ}}^{（3）}，$和非线性的吸收系数（β _Ç）在通过半经验计算的波长范围300-1000纳米估计。获得的发现表明，旋涂的NiTPP / FTO薄膜具有很强的非线性光学（NLO）性能，很可能是光电器件制造的候选材料。