First Principle Assisted Prediction of the Birefringence Values of Functional Inorganic Borate Materials

Bian, Qiang; Yang, Zhihua; Liu, Dong; Pan, Shilie; Zhou, Hui; Wu, Hongping; Yu, Hongwei; Zhao, Wenwu; Jing, Qun

doi:10.1021/jp506744s

Cited by 66 publications

(45 citation statements)

References 36 publications

(59 reference statements)

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“…Interestingly, the NaBeBO 3 structures are the first kind of negative uniaxial borate crystal structure type to produce large birefringence summarized by us46, that is effectively fundamental building units in a parallel arrangement with a high number density. To further verify this conclusion, two simulated NaBeBO 3 structures with space group P 6 3 / m (Fig.…”

Section: Resultsmentioning

confidence: 97%

Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications

Bian

Yang

Wang

et al. 2016

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Searching for high performance materials for optical communication and laser industry in deep-ultraviolet (DUV) region has been the subject of considerable interest. Such materials by design from scratching on multi-component complex crystal systems are challenging. Here, we predict, through density function calculations and unbiased structure searching techniques, the formation of quaternary NaBeBO3 compounds at ambient pressure. Among the four low-energy phases, the P63/m structure exhibits a DUV cutoff edge of 20 nm shorter than α-BaB2O4 (189 nm) – the best-known DUV birefringent material. While the P-6 structure exhibits one time second-harmonic generation efficiency of KH2PO4 and possesses excellent crystal growth habit without showing any layer habit as observed in the only available DUV nonlinear optical material KBe2BO3F2, whose layer habit limits its wide industrial applications. These NaBeBO3 structures are promising candidates for the next generation of DUV optical materials, and the structure prediction technique will shed light on future optical materials design.

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Section: Resultsmentioning

confidence: 97%

Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications

Bian

Yang

Wang

et al. 2016

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“…This observation actually disobeys the conclusion recently obtained by Bian et al that the coaxially aligned (BO 3 ) 3− group must lead to large optical anisotropy. 51 In order to clarify this point, we made an in-depth investigation on the relationship between the arrangement of (BO 3 ) 3− groups and birefringence in this type of crystal. It is known that the refractive index is determined by the superposition of the microscopic first-order polarizability of constituent ions or groups along the macroscopic optical axis (x, y and z), and the birefringence is the difference between the maximum and minimum refractive indices (n max − n min ).…”

Section: ■ Computational Detailsmentioning

confidence: 99%

First-Principles Evaluation of the Alkali and/or Alkaline Earth Beryllium Borates in Deep Ultraviolet Nonlinear Optical Applications

et al. 2015

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The prospects of all known noncentrosymmetric alkali and/or alkaline earth beryllium borates for nonlinear optical (NLO) generation in the deep-ultraviolet (DUV) spectral region are evaluated by first-principles studies. It is shown that all these crystals possess large enough energy band gaps and relatively strong NLO responses that satisfy the requirement for DUV second-harmonic generation (SHG). However, the practical DUV SHG capabilities of these crystals are mostly limited by the phase-matching condition, as determined not only by the optical birefringence but also by the refractive-index dispersion that is explicitly emphasized for the first time in this work. Therefore, although the K 2 Be 2 BO 3 F family and NaBeB 3 O 6 both have a large birefringence, Δn ≈ 0.08, at a wavelength of 400 nm, the DUV SHG lasers can only be produced in the former but cannot be fulfilled in the latter due to its large refractive-index dispersion in the DUV region. The crystal structural features for large birefringence and the electronic structure origins for different refractive-index dispersion behaviors are discussed. The elucidation of the structure−property relationship presents a useful guide to the exploration of new NLO crystals that can be practically applied for DUV SHG. KEYWORDS: alkali and/or alkaline earth beryllium borates, deep ultraviolet nonlinear optical, phase-matching condition, birefringence, refractive-index dispersion T he demand for deep-ultraviolet (DUV, wavelength λ < 200 nm) coherent light becomes increasingly urgent, owing to its great application in many scientific and technical fields, such as in microcircuit photolithography, high density storage, laser micromachining, and high-precision scientific equipment. 1−5 Up to now, the most effective method to produce DUV lasers with high quality is from all-solid-state lasers using cascaded frequency conversion by DUV nonlinear optical (NLO) crystals. 6−9 The search for new NLO crystals for the DUV spectral region is one of the research hot spots in optoelectronic functional materials. 10−15 It is commonly accepted that the following conditions of optical properties are vital for the DUV NLO performance of a crystal: 16,17 (i) a short-wavelength absorption cutoff (λ cutoff ) of less than 200 nm (i.e., an energy band gap E g > 6.2 eV) for good optical transmission in the DUV region (also corresponding to a large laser damage threshold 18 ); (ii) a relatively large second-harmonic-generation (SHG) response (usually the effective SHG effect should be larger than that of KH 2 PO 4 (KDP, d 36 = 0.39 pm/V)) for a high NLO conversion efficiency, and (iii) a moderate birefringence (Δn should be larger than 0.075 but smaller than 0.11 at a wavelength of 400 nm) for the achievement of the phase-matching condition in the DUV region.For decades, the exploration of DUV NLO crystals has been focused on the noncentrosymmetric alkali and/or alkaline earth beryllium borates, 7−17 mainly due to their very short absorption edges and relatively large NLO effects. In the ...

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“…Structure analysis shows that the BO 3 groups both in Li 2 B 6 O 9 F 2 and Na 2 B 6 O 9 F 2 are approximately parallel to the largest refractive index axis. Previous work shows that this construction of the BO 3 groups could produce large birefringence . While in LBO, the BO 3 groups are not arranged parallel to any specific axis because of the restriction imposed by the fixed 3D B–O network.…”

Section: Calculated Properties Of [Bof] Groups and Of (Bo3)3 And (Bo4mentioning

confidence: 98%

Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered Growth

et al. 2017

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Deep-ultraviolet nonlinear optical (DUV NLO) crystals are the key materials to extend the output range of solid-state lasers to below200 nm. The only practical material KBe 2 BO 3 F 2 suffers high toxicity through beryllium and strong layered growth. Herein, we propose ab eryllium-free material design and synthesis strategy for DUV NLO materials. Introducing the (BO 3 F) 4À ,( BO 2 F 2 ) 3À ,a nd (BOF 3 ) 2À groups in borates could break through the fixed3DB-O network that would produce al arger birefringence without layering and simultaneously keep as hort cutoff edge down to DUV.T he theoretical and experimental studies on as eries of fluorooxoborates confirm this strategy.L i 2 B 6 O 9 F 2 is identified as aDUV NLO material with alarge second harmonic generation efficiency (0.9 KDP) and al arge predicted birefringence (0.07) without layering.T his study provides af easible way to break down the DUV wall for NLO materials.

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First Principle Assisted Prediction of the Birefringence Values of Functional Inorganic Borate Materials

Abstract: Prediction of the birefringence values of borate is very essential for developing new optical materials in UV range. In this paper, the birefringence values of five lead borates, Pb

Cited by 66 publications

References 36 publications

Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications

Predicting Global Minimum in Complex Beryllium Borate System for Deep-ultraviolet Functional Optical Applications

First-Principles Evaluation of the Alkali and/or Alkaline Earth Beryllium Borates in Deep Ultraviolet Nonlinear Optical Applications

Fluorooxoborates: Beryllium‐Free Deep‐Ultraviolet Nonlinear Optical Materials without Layered Growth

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