A strategy for optical properties investigation in ABe 2 BO 3 F 2 (A=K, Rb, Cs) using finite field methods

Mushahali, Hahaer; Mu, Baoxia; Wang, Qian; Mamat, Mamatrishat; Cao, Haibin; Yang, Guang; Jing, Qun

doi:10.1016/j.physb.2018.04.041

Cited by 12 publications

(5 citation statements)

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“…Experimentally, of course, KBe 2 BO 3 F 2 and its derivatives are the perfect cases to justify the action of dangling bonds in [BO 3 ] units on shifting the absorption edge. − KBe 2 BO 3 F 2 exhibits isolated [BO 3 ] units that are further interconnected by [BeO 3 F] tetrahedra to form 2 [Be 2 BO 3 F 2 ] ∞ single layers . In terms of electronic structure, the top of the valence band is mainly composed of O 2p orbitals with a totally negligible contribution from the K′ orbitals .…”

Section: Dangling Bond Elimination With Covalent Tetrahedra To Shift ...mentioning

confidence: 99%

Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra

2021

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Metrics & MoreArticle Recommendations CONSPECTUS: Deep-ultraviolet (deep-UV, λ < 200 nm) coherent light is emerging as an indispensable driving force behind the innovation of optics and materials science. The deep-UV-driven applications range from laser interference photolithography to precise micromachining to futuristic ideas such as space propulsion using remotely controlled positioning lasers. Unlike conventional approaches to obtaining deep-UV light, for instance, synchrotron radiation, direct laser excitation, and gas discharge, nonlinear frequency conversion can be regarded as a more attractive way to endow such resource with high photon energy, high photon flux, and high spectral resolution. Actually, the nonlinear frequency conversion can be efficient only with the use of highperforming frequency-doubling crystals, which should be well-suited to the physics of nonlinear optical process. However, the necessary prerequisites for a practical frequency-doubling crystal are extremely strict, and thus very few crystals can be used to generate the deep-UV light.Faced with this, sustained effort has been expended by chemists and materials scientists toward discovering novel deep-UV frequency-doubling crystals. Studies have so far indicated that the main difficulty in finding a perfect candidate comes from the combination of three critical properties (absorption edge, nonlinear optical coefficients, and birefringence) into one crystal because they share the mutual relation of restriction and influence.In this Account, we present recent progress in discovering emergent deep-UV frequency-doubling crystals with the discussion of our efforts to balance the three critical properties by introducing the covalent tetrahedra [MO 4−n X n ] (n = 1−3), in which M refers to central atoms such as B, P, Si, S, Al, Zn, and Be and X can be apical atoms such as F, Cl, Br, and N. By analyzing the influence of the covalent tetrahedra on optical properties, we came to the conclusion of how to use the oxidized tetrahedra to achieve the improvement of the absorption edge, nonlinear optical coefficients, and birefringence for deep-UV frequency-doubling crystals. The followings are the key points in achieving the above goals: (i) elimination of dangling bonds with covalent tetrahedra to push the absorption edge of crystals into the deep-UV spectral region; (ii) orbital hybridization enhancement, charge-transfer energy reduction, and symmetry breaking of original tetrahedra with the introduction of X atoms and thereby the achievement of the enhancement of nonlinear optical coefficients; and (iii) uniform alignment of tetrahedral distorted units and the introduction of polarized X atoms containing [MO 4−n X n ] tetrahedra with high polarizability anisotropy to cause the large enhancement of birefringence. These findings allow us to understand the microcosmic behaviors of covalent tetrahedra on pushing the current limitations and provide an optional functional group toward the maximum thresholds of three critical parameters for deep-UV freq...

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Section: Dangling Bond Elimination With Covalent Tetrahedra To Shift ...mentioning

confidence: 99%

Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra

2021

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“…Perovskite-related materials, − which have a combination of exquisite structural aesthetics and intriguing properties, are fundamentally interesting, for such species usually possess potential applications as catalysts, in photovoltaics, as oxide-ion conductors, etc. − In recent decades, owing to the discovery of materials such as Eu 2 Ti 2 O 7 and BiO(IO 3 ), there has been a growing interest in perovskite-related materials with excellent optical properties. , The research on nonlinear optical and birefringent materials in the ultraviolet and deep-ultraviolet range mainly focuses on borates, , fluorooxoborates, − and so on. However, BaTiO 3 and K 3 B 6 O 10 Cl were characterized as high-performance nonlinear optical crystals with large second-harmonic generation responses (SHG) mainly determined by their perovskite-related configurations. − The research has now been extended beyond the classical cubic perovskites into hexagonal perovskites, which is largely due to the emergence of modifying the structure-correlative properties of perovskite-related crystalline materials and the efforts of synthetic chemists .…”

Section: Introductionmentioning

confidence: 99%

“…10−16 In recent decades, owing to the discovery of materials such as Eu 2 Ti 2 O 7 and BiO(IO 3 ), there has been a growing interest in perovskite-related materials with excellent optical properties. 17,18 The research on nonlinear optical and birefringent materials in the ultraviolet and deep-ultraviolet range mainly focuses on borates, 19,20 fluorooxoborates, 21−25 and so on. However, BaTiO 3 and K 3 B 6 O 10 Cl were characterized as high-performance nonlinear optical crystals with large second-harmonic generation responses (SHG) mainly determined by their perovskite-related configurations.…”

Section: Introductionmentioning

confidence: 99%

Cation Substitution of Hexagonal Triple Perovskites: A Case in Trimetallic Tellurates A₂A′BTe₂O₉

et al. 2021

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Three new tellurates, namely, K 2 BaPb 0.62 Ba 0.38 Te 2 O 9 (1), Rb 2 BaPb 0.7 Ba 0.3 Te 2 O 9 (2), and Ba 2 KLiTe 2 O 9 (3), with hexagonal triple-perovskite structures have been designed via a cation substitution strategy. All three centrosymmetric compounds crystallize in the same hexagonal space group P6 3 /mmc. In their structures, the [BTe 2 O 9 ] (B = Pb/Ba for 1 and 2 and Li for 3) groups construct the final threedimensional framework using face-sharing [Te 2 O 9 ] dimmers and vertex-linked [BO 6 ] linkages. Meanwhile, the theoretical calculations demonstrate the numerical differences of their birefringence. Thermal stability analysis and differential scanning calorimetry were performed, and UV−vis−NIR diffuse reflectance spectra and infrared spectra of the three title compounds were also characterized and analyzed.

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“…This is a fairly high abundance when considering there are merely about 11% acentric space groups of inorganic structures . Accordingly, numerous studies on crystal growth, structure elucidation, and the first-principles quantum-chemical calculations have been carried out to understand the structure–property relations of NLO borates. − …”

Section: Introductionmentioning

confidence: 99%

Optical and Magnetic Properties of Cu-Containing Borates with “Antizeolite” Structure

et al. 2019

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Crystals of copper-doped barium fluoride borate solid solutions Ba 3 (BO 3 ) 2−x F 3x :Cu were grown from hightemperature solution. Using X-ray single-crystal diffraction, the structure was solved and refined in Pbam space group. These crystals are colored in brown, revealing linear dichroism. Optical and electron spin resonance spectroscopic investigations concluded that the light absorption of Ba 3 (BO 3 ) 2−x F 3x :Cu crystals is caused by both the exciton and f ree charge carriers. This phenomenon is similar to those observed in other colored "antizeolites" built with the positively charged framework of porous [Ba 12 (BO 3 ) 6 ] 6+ building blocks (hence named as antizeolites). The coloring of Ba 3 (BO 3 ) 2−x F 3x :Cu crystals is associated with the absorption of Cu 2+ ions as well. For the first time, constants of the hyperfine interaction of copper ions Cu 2+ in octahedral fluorine surroundings [CuF 6 ] 4− have been determined.

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A strategy for optical properties investigation in ABe 2 BO 3 F 2 (A=K, Rb, Cs) using finite field methods

Cited by 12 publications

References 51 publications

Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra

Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra

Cation Substitution of Hexagonal Triple Perovskites: A Case in Trimetallic Tellurates A₂A′BTe₂O₉

Optical and Magnetic Properties of Cu-Containing Borates with “Antizeolite” Structure

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A strategy for optical properties investigation in ABe 2 BO 3 F 2 (A=K, Rb, Cs) using finite field methods

Cited by 12 publications

References 51 publications

Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra

Toward the Enhancement of Critical Performance for Deep-Ultraviolet Frequency-Doubling Crystals Utilizing Covalent Tetrahedra

Cation Substitution of Hexagonal Triple Perovskites: A Case in Trimetallic Tellurates A2A′BTe2O9

Optical and Magnetic Properties of Cu-Containing Borates with “Antizeolite” Structure

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Cation Substitution of Hexagonal Triple Perovskites: A Case in Trimetallic Tellurates A₂A′BTe₂O₉