PNO: a promising deep-UV nonlinear optical material with the largest second harmonic generation effect

Congwei Xie; Abudukadi Tudi; Artem R Oganov

doi:10.1039/d2cc02364d

PNO: a promising deep-UV nonlinear optical material with the largest second harmonic generation effect

Chem Commun (Camb). 2022 Nov 8;58(89):12491-12494. doi: 10.1039/d2cc02364d.

Authors

Congwei Xie¹, Abudukadi Tudi², Artem R Oganov¹

Affiliations

¹ Skolkovo Institute of Science and Technology, Skolkovo Innovation Center, Moscow 121205, Russian Federation. cwxie@ms.xjb.ac.cn.
² CAS Key Laboratory of Functional Materials and Devices for Special Environments, Xinjiang Technical Institute of Physics & Chemistry, CAS, Xinjiang Key Laboratory of Electronic Information Materials and Devices, 40-1 South Beijing Road, Urumqi 830011, China.

PMID: 36278471
DOI: 10.1039/d2cc02364d

Abstract

In this work, the polar tetrahedron [PN2O2] was revealed as a new deep-ultraviolet (deep-UV) nonlinear optically active unit. Accordingly, a thermodynamically stable compound (PNO) consisting of the polar [PN2O2] units was predicted and suggested as a promising candidate for deep-UV nonlinear optical (NLO) materials. Compared with other deep-UV materials known to date, PNO possesses the strongest second harmonic generation (SHG) coefficient (about 6 times that of KH₂PO₄ (KDP)). Moreover, its three-dimensional connectivity endows it with good mechanical and thermal properties. Therefore, PNO should be a new option for non-π-conjugated deep-UV NLO materials.