Wide bandgaps and strong SHG responses of hetero-oxyfluorides by dual-fluorination-directed bandgap engineering.

ABSTRACT: A wide bandgap is an essential requirement for a nonlinear optical (NLO) material. However, it is very challenging to simultaneously engineer a wide bandgap and a strong second-harmonic generation (SHG) response, particularly in NLO materials containing second-order Jahn-Teller (SOJT) distorted units. Herein, we employ a bandgap engineering strategy that involves the dual fluorination of two different types of SOJT distorted units to realize remarkably wide bandgaps in the first examples of 5d⁰-transition metal (TM) fluoroiodates. Crystalline A₂WO₂F₃(IO₂F₂) (A = Rb (RWOFI) and Cs (CWOFI)) exhibit the largest bandgaps yet observed in d⁰-TM iodates (4.42 (RWOFI) and 4.29 eV (CWOFI)), strong phase-matching SHG respon

SUBMITTER: Hu Y 

PROVIDER: S-EPMC9473499 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature