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journal article·2025-02

A HTO‐Type Nonlinear Optical Fluorophosphate with Ultrawide Bandgap

Shanshan Chen, Zhiyong Bai, Xianyu Song, Tao Ouyang, Yanqiang Li, Qingran Ding, Han Wang, Wentong Chen, Junhua Luo, Sangen Zhao

Small· Volume 21· Issue 7
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Source abstract

Abstract

Abstract Compounds having hexagonal tungsten oxides (HTO) topology are of intense research interests owing to their potential functional properties, such as nonlinear optical (NLO) performances. However, most of the reported HTO‐type compounds exhibit narrow optical bandgaps because of the d–d electronic transition of compositional d0 transition metals and lone pair electrons effect of Se4+/Te4+, which hinder their applications in the high‐energy field, such as deep‐ultraviolet (deep‐UV) region. In this work, a new fluorophosphate, (NH4)3[Sc3F5(PO4)](PO3F)2 exhibiting HTO‐topological structures is reported. Remarkably, the compound shows an ultrawide optical bandgap (Eg(exp.) > 6.2 eV, Eg(cal.) = 6.724 eV), surpassing those of reported HTO‐type compounds. The fact is mainly ascribed to the collaborative effect of Sc3+ without destructive d–d transition, the PO4 and PO3F units having large LUMO‐HOMO gaps. Furthermore, it exhibits a phase‐matchable second‐harmonic generation (SHG) response of ca. 0.65 × KDP, underscoring its potential use for NLO applications. This work provides new opportunities for discovering HTO‐type NLO crystals with ultrawide bandgaps.
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Research context

OpenAlex topics: Crystal Structures and Properties · Inorganic Fluorides and Related Compounds · Organometallic Compounds Synthesis and Characterization

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

College of Chemistry and Materials Science Fujian Normal University Fuzhou 350117 P. R. China

State Key Laboratory of Structural Chemistry Fujian Institute of Research on the Structure of Matter Chinese Academy of Sciences Fuzhou Fujian 350002 P. R. China

Fujian Science and Technology Innovation Laboratory for Optoelectronic Information of China Fuzhou Fujian 350108 P. R. China

National Engineering Research Center of Electromagnetic Radiation Control Materials School of Electronic Science and Engineering University of Electronic Science and Technology of China Chengdu 611731 P. R. China

School of Chemistry and Chemical Engineering Key Laboratory of Jiangxi Province for Special Optoelectronic Artificial Crystal Materials Ji'an Key Laboratory of Photoelectric Crystal Materials and Device Jinggangshan University Jian Jiangxi 343009 P. R. China

University of Chinese Academy of Sciences Beijing 100049 P. R. China

Quantum Science Center of Guangdong‐Hong Kong‐Macao Greater Bay Area (Guangdong) Shanzhen 518045 P. R. China

Funding

National Natural Science Foundation of China · Natural Science Foundation of Fujian Province · Fujian Institute of Innovation, Chinese Academy of Sciences · China Postdoctoral Science Foundation

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