Computational study on second-order nonlinear optical properties of a series of axially substituted zinc porphyrin

The second-order nonlinear optical (NLO) property of a series of axially substituted zinc porphyrin has been studied based on the density functional theory calculations. Our calculations show that they possess considerable second-order NLO property. The static first hyperpolarizability of these zinc porphyrins can be finely tuned by electron donor strength and the position and number of porphyrin core. Meanwhile, the two-dimensional second-order NLO properties of the axially subsumed zinc porphyrin also have been studied. Introduction of the donor–acceptor branch along radial direction is better than axial direction for their two-dimensional second-order NLO properties according to our hyperpolarizability calculations.