Realizing Deep-Ultraviolet Second Harmonic Generation by First-Principles-Guided Materials Exploration in Hydroxyborates.
J Am Chem Soc
; 142(35): 15157-15163, 2020 Sep 02.
Article
em En
| MEDLINE
| ID: mdl-32786776
ABSTRACT
Aimed to realize deep-ultraviolet (DUV, λ < 200 nm) second harmonic generation (SHG), herein we systematically investigate the scheme for screening DUV nonlinear optical (NLO) material "genes" from traditional borates to hydroxyborates. From our first-principles studies, it is demonstrated that, if hydroxyborate motifs can be aligned by reasonable layered crystallization types, the resulting crystal will exhibit potential DUV NLO capability. Guided by the theoretical analysis and prediction, two targeted hydroxyborates AEB8O15H4 (AE = Sr, Ca) screened from the inorganic crystal structure database are obtained in the experiments. Preliminary measurements including powder absorption spectra and SHG effects are in good agreement with our simulation results, well confirming our prediction that AEB8O15H4 (AE = Sr, Ca) would be promising DUV NLO crystals with large band gaps, strong SHG effects, and sufficient birefringence. This work is the first demonstration that hydroxyborates can realize DUV SHG, which may bring new opportunities for finding DUV NLO materials in the hydroxyborate system.
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1
Coleções:
01-internacional
Base de dados:
MEDLINE
Tipo de estudo:
Prognostic_studies
Idioma:
En
Revista:
J Am Chem Soc
Ano de publicação:
2020
Tipo de documento:
Article