Linear and Nonlinear Optical Susceptibilities and the Hyperpolarizability of Borate LiBaB<sub>9</sub>O<sub>15</sub> Single-Crystal: Theory and Experiment

Reshak, A.H.; Chen, Xuean; Auluck, S.; Kamarudin, H.; Chyský, J.; Wojciechowski, A.; Kityk, I.V.

doi:10.1021/jp4077905

Cited by 40 publications

(14 citation statements)

References 33 publications

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“…Furthermore, the computed second harmonic generation (SHG) susceptibility coefficients are matched with single crystal SHG response. The experimental and theoretical NLO studies of synthesized LiBaB 9 O 15 crystals have been carried out (Reshak et al, 2013). The electronic properties especially band gap energies (5.11 eV) by using DFT simulations match well with the experimental values (5.17 eV).…”

Section: Nonlinear Optical Response: Experimental Vs Theoreticalsupporting

confidence: 61%

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

et al. 2021

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Nonlinear optical (NLO) materials have spanned a large area of science and technology owning to their potential applications in optoelectronics. The invention of the first Ruby laser has sparked a fresh interest in the area of nonlinear optics. The computational designing and experimental synthesis of organic and inorganic NLO materials with higher order nonlinearities come into vogue in the field of materials science. To date, several strategies including metal ligand framework, push pull mechanism, diradical character, and so on have been devised to enhance the NLO response of materials. In addition, introduction of diffuse excess electrons is an efficient approach to design noncentrosymmetric materials for nonlinear optics. The current review highlights a systematic array of different computational studies (covering the last decade of intensive research work) for the theoretical designing of NLO materials. In the present review, theoretical designing from the simplest NLO material to the complex alkali, alkaline earth, transition, and superalkali doped nanomaterials is summarized. The emergence of excess electrons strategy has played a pivotal role in enhancing the NLO properties especially hyperpolarizabilities. We expect that this review will provide a better understanding of the NLO responses of nanoclusters, paving the way for the advancement of hi-tech NLO materials to meet the real challenges in optoelectronics.

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Section: Nonlinear Optical Response: Experimental Vs Theoreticalsupporting

confidence: 61%

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

et al. 2021

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“…4 has a negative front sign, making their overall signs opposite to each other. In fact, these characters have been widely observed in NLO spectra of many other solids [41,53,54].…”

Section: Shgmentioning

confidence: 90%

First-principles Studies of Second-Order Nonlinear Optical Properties of Organic-Inorganic Hybrid Halide Perovskites

et al. 2020

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Organic-inorganic hybrid halide perovskites have ignited tremendous interests for photovoltaic applications. However, their nonlinear optical response has not been studied although many of these structures lack the centrosymmetry and exhibit ferroelectricity. In this work, we employ our developed large-scale parallel, first-principles simulation tool (ArchNLO) to explore secondorder nonlinear optical properties of a typical family of organic-inorganic hybrid halide perovskites, CH3NH3MX3 (M= Ge, Sn, Pb; X=Cl, Br, I). We find that these hybrid perovskites exhibit second harmonic generation and linear electro-optic effect. The nonlinear optical effects are strongly influenced by the types and positions of cations/anions and corresponding band gaps.Particularly, the distorted cubic phase, which is essentially triclinic, of CH3NH3SnI3 shows significant second harmonic generation and electro-optic effect, which are comparable with those widely used materials, such as GaAs. These second-order optical properties of organic-inorganic hybrid halide perovskites and their low-temperature, solution-based fabrication pave the way for achieving and implementing nonlinear optical devices with low cost.Nonlinear optical (NLO) materials play a critical role in modern electronics and photonics by providing means to alter the phase, frequency or amplitude of input electromagnetic waves. Such alternation can be realized through a variety of nonlinear processes, such as the linear electrooptic (LEO) effect, second/third/fourth/high harmonic generation (SHG/THG/FHG/HHG), and the Kerr effect, etc.[1] The group of traditional NLO materials are ternary inorganic oxides and their derivatives., e.g., lithium niobate and lithium tantalate. They have achieved widespread success due to their reliable performance, low optical loss, and good stability. However, the synthesis of these insoluble oxides requires the high temperature treatment, which hinders broader applications for flexible substrates and the integration into chip-scale nanophotonic devices. In contrast to their inorganic counterparts, organic NLO materials based on chromophores have been considered as a promising alternative due to their solution processability, faster response, and stronger NLO activities. Unfortunately, the low intrinsic stability and high optical loss severely limit their applications [2].Nowadays, organic-inorganic hybrid halide perovskites (OHPs) have attracted tremendous interest in emerging photovoltaic (PV) technologies. Extensive theoretical exploration has been applied to studying their linear optical responses related to PV, including self-consistent density functional theory (DFT) approaches as well as quasiparticle methods [3][4][5]. On the other hand, due to the asymmetry of the organic unit, ferroelectricity can be realized in this family of materials naturally or by artificially tuning [6][7][8][9]. This broken inversion symmetry also ensures NLO properties [10], especially second harmonic generation (SHG) and linear electro-optic (LEO) effects [1...

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“…To gain further insight into the structure-property relationship, the first-principles calculations based on the DFT [45][46][47][48] have been used to analyze the structural and electronic properties of Al 5 BO 9 . Figure 4(a) shows the calculated band structure of Al 5 BO 9 along the highsymmetry lines in the Brillouin zone.…”

Section: E Structure-properties Relationshipmentioning

confidence: 99%

Linear and nonlinear optical properties of aluminum borate crystal Al₅BO₉: Experiment and calculation

Zhang

et al. 2015

J. Mater. Res.

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A noncentrosymmetric aluminum borate crystal, Al 5 BO 9 , was obtained via high-temperature solution method. Considering the structure diversities of Al 5 BO 9 , the single crystal structure was cautiously redetermined before the investigation. The fundamental building blocks of the structure are BO 3 triangles, AlO 4 tetrahedra, and AlO 6 octahedra. Since Al 5 BO 9 only consists of strong covalent B-O and Al-O bonds, it is worth investigating the structure-optical property relationship thoroughly, especially the linear and nonlinear optical properties. To gain further insight into the origin of the nonlinear optical response of Al 5 BO 9 , the electronic structure calculations, second harmonic generation (SHG)-weighted electron density, and dipole moment of polyhedra were analyzed in detail. All evidences deduced from calculated results indicate that the SHG contribution from the Al-O polyhedra is more pronounced than that of the BO 3 group in Al 5 BO 9 , which is anticipated to open a window for the search and design of new inorganic materials.

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Linear and Nonlinear Optical Susceptibilities and the Hyperpolarizability of Borate LiBaB₉O₁₅ Single-Crystal: Theory and Experiment

Cited by 40 publications

References 33 publications

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

First-principles Studies of Second-Order Nonlinear Optical Properties of Organic-Inorganic Hybrid Halide Perovskites

Linear and nonlinear optical properties of aluminum borate crystal Al₅BO₉: Experiment and calculation

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Linear and Nonlinear Optical Susceptibilities and the Hyperpolarizability of Borate LiBaB9O15 Single-Crystal: Theory and Experiment

Cited by 40 publications

References 33 publications

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

A Theoretical Perspective on Strategies for Modeling High Performance Nonlinear Optical Materials

First-principles Studies of Second-Order Nonlinear Optical Properties of Organic-Inorganic Hybrid Halide Perovskites

Linear and nonlinear optical properties of aluminum borate crystal Al5BO9: Experiment and calculation

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Linear and Nonlinear Optical Susceptibilities and the Hyperpolarizability of Borate LiBaB₉O₁₅ Single-Crystal: Theory and Experiment

Linear and nonlinear optical properties of aluminum borate crystal Al₅BO₉: Experiment and calculation