Poly(difluorophosphazene) as the First Deep‐Ultraviolet Nonlinear Optical Polymer: A First‐Principles Prediction

Abstract

An ovel concept to obtain the deep-ultraviolet (DUV) nonlinear optical (NLO) materials is proposed based on the assembling of one-dimensional (1D) polar motifs into quasi-1D polymer patterns.B ased on the first-principles calculations,w eh ave successfully discovereda ne xcellent DUV NLO polymer,i.e., poly(difluorophosphazene), with the chemical formula of (PNF 2 ) n .C alculations reveal that PNF 2 has alarger band gap,astronger second harmonic generation effect, al arger birefringence,a nd as horter phase-matching cutoff than KBe 2 BO 3 F 2 .T hese findings not only demonstrate that the PNF 2 is the first reported DUV NLO polymer,but also could open an ew direction to discover novel DUV NLO materials in polymer systems.Supportinginformation and the ORCID identification number(s) for the author(s) of this article can be found under: https://doi.

Theoretical Understanding of Nonlinear Optical Properties in Solids: A Perspective

“…Copyright 2020 American Physical Society. Panels e–h reprinted with permission from ref . Copyright 2019 John Wiley & Sons, Inc.…”

“…For one-dimensional (1D) materials, PN polymer exhibits significant energy disparities between P and N atoms, as well as substantial hopping interactions of P�N and P−N, resulting in a wide band gap and pronounced SHG effect. 58 Therefore, materials based on the PN polymer may hold potential for enhanced DUV NLO capabilities. As shown in Figure 3e, the P atom of PN polymer can form bond with two different atoms R 1 and R 2 .…”

A strategy to design nonlinear optical materials: Self‐assembling by π ‐ π stacking

“…Nonlinear optical (NLO) materials have wide applications in the laser technology, optical communication, data storage, biological imaging and so on. [1][2][3][4][5] Lack of the high-performance NLO materials, however, limits the applications of NLO materials in these fields. Therefore, it is urgent to search high-performance NLO materials to meet these requirements.…”