Unearthing Superior Inorganic UV Second-Order Nonlinear Optical Materials: A Mineral-Inspired Method Integrating First-Principles High-Throughput Screening and Crystal Engineering.
Angew Chem Int Ed Engl
; 63(11): e202318976, 2024 Mar 11.
Article
en En
| MEDLINE
| ID: mdl-38258950
ABSTRACT
Natural minerals, with their adaptable framework structures exemplified by perovskite and lyonsite, have sparked substantial interest as potential templates for the design of advanced functional solid-state materials. Nonetheless, the quest for new materials with desired properties remains a substantial challenge, primarily due to the scarcity of effective and practical synthetic approaches. In this study, we have harnessed a synergistic approach that seamlessly integrates first-principles high-throughput screening and crystal engineering to reinvigorate the often-overlooked fresnoite mineral, Ba2 TiOSi2 O7 . This innovative strategy has culminated in the successful synthesis of two superior inorganic UV nonlinear optical materials, namely Rb2 TeOP2 O7 and Rb2 SbFP2 O7 . Notably, Rb2 SbFP2 O7 demonstrates a comprehensive enhancement in nonlinear optical performance, featuring a shortened UV absorption edge (260â
nm) and a more robust second-harmonic generation response (5.1×KDP). Particularly striking is its significantly increased birefringence (0.15@546â
nm), which is approximately 30 times higher than the prototype Ba2 TiOSi2 O7 (0.005@546â
nm). Our research has not only revitalized the potential of the fresnoite mineral for the development of new high-performance UV nonlinear optical materials but has also provided a clearly defined roadmap for the efficient exploration of novel structure-driven functional materials with targeted properties.
Texto completo:
1
Banco de datos:
MEDLINE
Tipo de estudio:
Diagnostic_studies
/
Screening_studies
Idioma:
En
Revista:
Angew Chem Int Ed Engl
Año:
2024
Tipo del documento:
Article