Co-crystal LiCl·(H3C3N3O3): a promising solar-blind nonlinear optical crystal with giant nonlinearity from coplanar π-conjugated groups

Liang, Fei; Wang, Naizheng; Liu, Xiaomeng; Lin, Zheshuai; Wu, Yicheng

doi:10.1039/c9cc02990g

Cited by 71 publications

(62 citation statements)

References 30 publications

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“…The majority of the non-hydro-cyanurates known to date show γ = 0°with only two exceptions, LiSrC 3 N 3 O 3 (22, Table 1) and SrC 3 N 3 O 3 OH (23, Table 1). [11][12][13][14]20,25,26 In addition, the cocrystal trihydro-cyanurate, LiCl•H 3 C 3 N 3 O 3 , 27 is synthesized, but no single-crystal data is available. Regarding these two types of compounds, because of the lack of Δn data, their Δn−γ correlation cannot be discussed herein.…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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How To Maximize Birefringence and Nonlinearity of π-Conjugated Cyanurates

et al. 2019

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Materials with large birefringence (Δn) are highly needed by fiber-optic isolators, whereas crystals showing strong second-order harmonic generation (SHG) are the key component for all-solid-state laser devices. Cyanurate constructed by the planar π-conjugated ring (C 3 N 3 O 3 , CY) is a class of fascinating materials exhibiting not only very large Δn (larger than that of calcite) but also strong SHG (2 times that of β-BaB 2 O 4 , BBO). Here, we report five new cyanurates (I−V) and their single-crystal structures; among them, II realizes a Δn = 0.4, the maximum in the cyanurate family, and IV realizes a d 33 = 6.69 pm/V, one of the highest values in the cyanurate family. We discover a dependence between Δn and the coplanarity of the CY rings that is explicitly described by a Boltzmann function, in which the coplanarity is defined by the dihedral angle (γ) between the CY plane and the principal optical axes XY plane. II realizes the maximum Δn due to its zero γ that indicates perfect coplanarity. Such a Δn−γ dependence also allows the Δn prediction of cyanurates. Furthermore, we uncover that the SHG intensity of cyanurates increases monotonically as the angle (θ) between the maximum hyperpolarizability (β max ) vector and the crystal 2 1 polar axis decreases. We predict the d ij to extend well beyond such a value and to maximize at θ = 0°. Our results have significant implications for the future rational design and discovery of highperformance materials of π-conjugated and other related systems.

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Section: ■ Results and Discussionmentioning

confidence: 99%

“…With one more H atom per ring in the dihydro-cyanurates, the population of the N atom in VBM is dramatically suppressed in comparison with that in hydro-cyanurates (Figure S6). These results agree well with those reported in refs and . Consequently, the CY rings are the major source that contributes mainly to the bands around the E F .…”

Section: Resultsmentioning

confidence: 99%

How To Maximize Birefringence and Nonlinearity of π-Conjugated Cyanurates

et al. 2019

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“…9. 50,51 The structure is characterized by graphite-like quasi-2D infinite layers composed of [H 3 C 3 N 3 O 3 ] units connected by a [LiO 3 Cl] tetrahedron (Fig. 9b and c Pb 2 BO 3 Br and Pb 2 BO 3 I are isomorphic to this compound, which are not discussed here.…”

Section: Uv Transparent Cyanurates With Planar [H X C 3 N 3 O 3 ] Groupsmentioning

confidence: 99%

Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook

Gong

Liu

Kang

et al. 2020

Inorg. Chem. Front.

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112

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“…Fei Liang et al [88] investigated already reported Co-crystal LiCl(H 3 C 3 N 3 O 3 ) LCHCY 107 by using first-principles studies to analyse its suitability in Solar-bind lasers. LCHCY crystal crystallized in polar space group R3 m. The grown crystal structure resembles graphite-like quasi-two-dimensional infinite layers made up of (H 3 C 3 N 3 O 3 ) molecules attached by (LiO 3 Cl) tetrahedral.…”

Section: Cyanurates Seriesmentioning

confidence: 99%

“…Fei Liang et al [88] . investigated already reported Co‐crystal LiCl(H 3 C 3 N 3 O 3 ) LCHCY 107 by using first‐principles studies to analyse its suitability in Solar‐ bind lasers.…”

Section: Introductionmentioning

confidence: 99%

An Overview on Recent Trends in Deep‐Ultraviolet (DUV) and Ultraviolet (UV) Nonlinear Optical Crystals

2021

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Nonlinear optical (NLO) materials with high second-order nonlinearity are the need of the hour, as they play a key role in frequency conversion, so that coherent radiation in the Ultraviolet (UV) and Deep UV (DUV) (absorption edge < 200 nm) region can be achieved. Technologically, these materials have a broad range of applications. This review mainly focuses on the recent trends in inorganic UV and DUV crystals and their possibilities of replacing the existing commercially available crystal. Following the introduction, the manuscript explains UV and DUV crystals based on the inorganic anions, namely borates, nitrates, carbonates, phosphates and hydrated borates. Main criteria that define the role of crystals in the Deep UV region like crystal symmetry, structural groups, cut-off edge, Second-harmonic generation properties and its origin were explained in detail. The conclusion part states the future scope of this field.

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Co-crystal LiCl·(H₃C₃N₃O₃): a promising solar-blind nonlinear optical crystal with giant nonlinearity from coplanar π-conjugated groups

Abstract: Co-crystal LiCl·(H3C3N3O3) with the largest SHG coefficient among all solar-blind nonlinear optical crystals was studied by first principles calculations.

Cited by 71 publications

References 30 publications

How To Maximize Birefringence and Nonlinearity of π-Conjugated Cyanurates

How To Maximize Birefringence and Nonlinearity of π-Conjugated Cyanurates

Inorganic planar π-conjugated groups in nonlinear optical crystals: review and outlook

An Overview on Recent Trends in Deep‐Ultraviolet (DUV) and Ultraviolet (UV) Nonlinear Optical Crystals

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