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Large Second-Harmonic Generation Responses Achieved by the Dimeric [Ge2Se4(μ-Se2)]4- Functional Motif in Polar Polyselenides A4Ge4Se12 (A = Rb, Cs).
- Source :
-
Chemistry of Materials . 11/14/2017, Vol. 29 Issue 21, p9200-9207. 8p. - Publication Year :
- 2017
-
Abstract
- Two new polar polyselenides Rb4Ge4Se12 (1) and Cs4Ge4Se12 (2) with rarely reported dimeric [Ge2Se4(μ-Se2)]4- units were synthesized. They present large second-harmonic generation (SHG) intensities of 7.5 and 6.5 times that of the benchmark AgGaS2 with type I phase-matching behavior, high laser-induced damaged thresholds, a wide transmission region and congruently melting behavior, making them excellent candidates for IR nonlinear optical (NLO) applications. The SHG functional motifs of both compounds are determined to be [Ge2Se4(μ-Se2)]4- unit by time-dependent density functional theory calculation, which further reveals that charge transfers from the lone pairs of terminal Se atoms to the five σ* orbitals of five-membered ring Ge2Se3 have a predominant contribution to the total SHG effect. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 08974756
- Volume :
- 29
- Issue :
- 21
- Database :
- Academic Search Index
- Journal :
- Chemistry of Materials
- Publication Type :
- Academic Journal
- Accession number :
- 126300147
- Full Text :
- https://doi.org/10.1021/acs.chemmater.7b03046