Donor-Acceptor Substituted Graphyne: A Promising Nonlinear Optical Material

Abstract

Graphyne (Gy) has been modified to prepare an extraordinary donor-Gy-acceptor structure to plan a better nonlinear optical material. Extraordinary character of conjugate graphyne backbone leads to a huge static first hyperpolarizability (β tot ) up to 128 × 10 -30 esu which is an enormous improvement than that of the bare graphyne. Amusingly, we have discovered two groups of site of substitution in graphyne having two separate symmetries although they all are energetically equivalent. Besides the colossal static first hyperpolarizability, it can be used over a wide range of electromagnetic spectrum.