2023
DOI: 10.1039/d3qi01251d
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A0.5H2C6N7O3·4H2O (A = Ca2+, Sr2+) iso-cyamelurates with ultra-large π-conjugated group and excellent nonlinear optical properties

Xiaoguang Du,
Fangyan Wang,
Fei Liang
et al.

Abstract: Nonlinear optical (NLO) crystal is the core part of the high-performance coherent sources. Its properties can be modulated and improved by molecular design of constituent functional motifs. In this work,...

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Cited by 6 publications
(5 citation statements)
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“…The integration of organic and inorganic units into one structure may establish advantages of both organic and inorganic NLO materials. For instance, some metal-containing hydrogensquarate, cyanurates, and their analogues have been found to be NLO-active and possess short UV cutoff edges, exhibiting broad prospects as UV NLO crystals with excellent overall performance. A guanidinium tetrafluoroborate C­(NH 2 ) 3 BF 4 was found to be a full-wavelength phase-matching crystal and can generate harmonic light in a wavelength as short as about 193.2 nm . All of these materials illustrate the application prospects of organic–inorganic hybrid crystals as NLO materials.…”
Section: Introductionmentioning
confidence: 93%
“…The integration of organic and inorganic units into one structure may establish advantages of both organic and inorganic NLO materials. For instance, some metal-containing hydrogensquarate, cyanurates, and their analogues have been found to be NLO-active and possess short UV cutoff edges, exhibiting broad prospects as UV NLO crystals with excellent overall performance. A guanidinium tetrafluoroborate C­(NH 2 ) 3 BF 4 was found to be a full-wavelength phase-matching crystal and can generate harmonic light in a wavelength as short as about 193.2 nm . All of these materials illustrate the application prospects of organic–inorganic hybrid crystals as NLO materials.…”
Section: Introductionmentioning
confidence: 93%
“…As shown in Figure 3b . 21,25,26,42,47 Compared to other cyamelurates (Table S4), such as alkaline-earth metal cyamelurates of Ba(H 2 C 6 N 7 O 3 ) 2 • 8H 2 O (Δn cal = 0.22 @ 550 nm) and A 0.5 H 2 C 6 N 7 O 3 •4H 2 O (A = Ca 2+ , Sr 2+ , Δn cal ≈ 0.24 @ 1064 nm), 31,48 the birefringence of I is also large enough. Therefore, the introduction of an In 3+ cation into metal cyamelurates make a contribution to enlarging the band gap and regulating the arrangement of πconjugated (H 2 C 6 N 7 O 3 ) − anions and successfully achieves a good balance with an expected large band gap and birefringence, thereby demonstrating the validity of our design strategy.…”
mentioning
confidence: 99%
“…The calculated birefringence ( Δn cal ) is 0.35 at 1064 nm, which is similar to the obove measured value. The birefringence ranks in the fronts in materials with π-conjugated motifs, such as β-BBO ( Δn cal = 0.119 @ 546 nm), KLi­(HC 3 N 3 O 3 )·2H 2 O ( Δn exp = 0.186 @ 514 nm), (C 4 H 6 N 3 ) + (H 2 PO 3 ) − ( Δn cal = 0.27 @ 589.3 nm), (C 5 H 6 ON) + (H 2 PO 4 ) − ( Δn cal = 0.25 @ 1064 nm), and [σ-C 5 H 4 NHOH] 2 [I 7 O 18 (OH)]·3H 2 O ( Δn cal = 0.114 @ 1064 nm). ,,,, Compared to other cyamelurates (Table S4), such as alkaline-earth metal cyamelurates of Ba­(H 2 C 6 N 7 O 3 ) 2 ·8H 2 O (Δ n cal = 0.22 @ 550 nm) and A 0.5 H 2 C 6 N 7 O 3 ·4H 2 O (A = Ca 2+ , Sr 2+ , Δ n cal ≈ 0.24 @ 1064 nm), , the birefringence of I is also large enough. Therefore, the introduction of an In 3+ cation into metal cyamelurates make a contribution to enlarging the band gap and regulating the arrangement of π-conjugated (H 2 C 6 N 7 O 3 ) − anions and successfully achieves a good balance with an expected large band gap and birefringence, thereby demonstrating the validity of our design strategy.…”
mentioning
confidence: 99%
“…Based on the proper selection of organic ligand, the sample has excellent birefringent structural characteristics while expressing larger energy gap than similar compounds containing N-heterocyclic plane groups, like A 0.5 H 2 C 6 N 7 O 3 •4H 2 O (A = Ca 2+ , Sr 2+ ) (4.05 eV) and Ba(H 2 C 6 N 7 O 3 ) 2 •8H 2 O (4.10 eV). 30,31 Using the partial density of states (PDOS) and band gap calculated by GGA and PBE functional, the effects of the organic−inorganic hybrid units in this work on the optical properties are further analyzed. Among them, the calculated band gap value of 1 is 3.136 eV, which is somewhat different from the experimental data obtained above, but the calculated pseudopotential result is accustomed lower than the actual value on account of the discontinuity of correlation-exchange energy (Figure S1).…”
mentioning
confidence: 99%
“…In addition, the transformed Tauc curve determined the experimental energy gap to be 4.17 eV (Figure c). Based on the proper selection of organic ligand, the sample has excellent birefringent structural characteristics while expressing larger energy gap than similar compounds containing N-heterocyclic plane groups, like A 0.5 H 2 C 6 N 7 O 3 ·4H 2 O (A = Ca 2+ , Sr 2+ ) (4.05 eV) and Ba­(H 2 C 6 N 7 O 3 ) 2 ·8H 2 O (4.10 eV). , …”
mentioning
confidence: 99%