Nonlinear optical materials are essential for the development of solid-state lasers. KBe2BO3F2 (KBBF) is a unique nonlinear optical material for generation of deep-ultraviolet coherent light; however, its industrial application is limited. Here, we report a new material NH4B4O6F, which exhibits a wide deep-ultraviolet transparent range and suitable birefringence that enables frequency doubling below 200 nm. NH4B4O6F possesses large nonlinear coefficients about 2.5 times that of KBBF. In addition, it is easy to grow bulk crystals and does not contain toxic elements.

Finding the Next Deep-Ultraviolet Nonlinear Optical Material: NH4B4O6F

Despite the exciting progress on power conversion efficiencies, the commercialization of the emerging lead (Pb) halide perovskite solar cell technology still faces significant challenges, one of which is the inclusion of toxic Pb. Searching for Pb-free perovskite solar cell absorbers is currently an attractive research direction. The approaches used for and the consequences of Pb replacement are reviewed herein. Reviews on the theoretical understanding of the electronic, optical, and defect properties of Pb and Pb-free halide perovskites and perovskite derivatives are provided, as well as the experimental results available in the literature. The theoretical understanding explains well why Pb halide perovskites exhibit superior photovoltaic properties, but Pb-free perovskites and perovskite derivatives do not.

From Lead Halide Perovskites to Lead-Free Metal Halide Perovskites and Perovskite Derivatives

The discovery of new nonlinear optical (NLO) materials for coherent light generation in the deep-ultraviolet (DUV, wavelength below 200 nm) region is essential for the development of laser technologies. Herein, we report a new material CsB4O6F (CBF), which combines the superior structural properties of two well-known NLO materials, beta-BaB2O4 (BBO) and KBe2BO3F2 (KBBF). CBF exhibits excellent DUV optical properties including a short cutoff edge (155 nm), a large SHG response (approximate to 1.9 X KDP), and a suitable birefringence that enables frequency doubling down to 171.6 nm. Remarkably, CBF melts congruently and shows an improved growth habit. In addition, our rational design strategy will contribute to the discovery of DUV NLO materials.

CsB4O6F: A Congruent-Melting Deep-Ultraviolet Nonlinear Optical Material by Combining Superior Functional Units

Deep-ultraviolet nonlinear optical (DUV NLO) crystals are the key materials to extend the output range of solid-state lasers to below 200 nm. The only practical material KBe2BO3F2 suffers high toxicity through beryllium and strong layered growth. Herein, we propose a beryllium-free material design and synthesis strategy for DUV NLO materials. Introducing the (BO3F)(4-),(BO2F2)(3-), and (BOF3)(2-) groups in borates could break through the fixed 3DB-O network that would produce a larger birefringence without layering and simultaneously keep a short cutoff edge down to DUV. The theoretical and experimental studies on a series of fluorooxoborates confirm this strategy. Li2B6O9F2 is identified as aDUV NLO material with a large second harmonic generation efficiency (0.9 x KDP) and a large predicted birefringence (0.07) without layering. This study provides a feasible way to break down the DUV wall for NLO materials.

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

The primary goal of this review is to present a clear chemical perspective of borates in order to stimulate and facilitate the discovery of new borate-based optical materials. These materials, whic...

Borates: A Rich Source for Optical Materials.

Deep ultraviolet (absorption edge 6.2 eV) nonlinear optical (NLO) materials are of current interest owing to their technological applications and materials design challenges. Technologically, the materials are used in laser systems, atto-second pulse generation, semiconductor manufacturing, and photolithography. Designing and synthesizing a deep UV NLO material requires crystallographic non-centrosymmetry, a wide UV transparency range, a large second-harmonic generating coefficient (dij > 0.39 pm/V), moderate birefringence (Δn ∼ 0.07), chemical stability and resistance to laser damage, and ease in the growth of large high-quality single crystals. This review examines the known deep UV NLO materials with respect to their crystal structure, band gap, SHG efficiency, laser damage threshold, and birefringence. Finally, future directions with respect to new deep UV NLO materials are discussed.

Deep Ultraviolet Nonlinear Optical Materials

A general design strategy is presented for tuning the convergence of direct and indirect bandgaps based on chemical adjustment of the s- and p-orbital character of the conduction band minimum To demonstrate the viability of the design strategy, we successfully synthesized a family of double perovskites: Cs2AgSbCl6 with an indirect bandgap and Cs2AgInCl6 with a direct bandgap and the solid solutions between the two

Designing Indirect-Direct Bandgap Transitions in Double Perovskites

A new deep-ultraviolet nonlinear optical material, RbMgCO3F, has been synthesized and characterized. The achiral nonpolar acentric material is second harmonic generation (SHG) active at both 1064 and 532 nm, with efficiencies of 160 × α-SiO2 and 0.6 × β-BaB2O4, respectively, and exhibits a short UV cutoff, below 190 nm. RbMgCO3F possesses a three-dimensional structure of corner-shared Mg(CO3)2F2 polyhedra. Unlike other acentric carbonate fluorides, in this example, the inclusion of Mg2+ creates pentagonal channels where the Rb+ resides. Our electronic structure calculations reveal that the denticity of the carbonate linkage, monodentate or bidendate, to the divalent cation is a useful parameter for tuning the transparency window and achieving the sizable SHG response.

RbMgCO3F: A New Beryllium-Free Deep-Ultraviolet Nonlinear Optical Material

Noncentrosymmetric mixed-metal carbonate fluorides are promising materials for deep-ultraviolet (DUV) nonlinear optical (NLO) applications. We report on the synthesis, characterization, structure–property relationships, and electronic structure calculations on two new DUV NLO materials: KMgCO3F and Cs9Mg6(CO3)8F5. Both materials are noncentrosymmetric (NCS). KMgCO3F crystallizes in the achiral and nonpolar NCS space group P62m, whereas Cs9Mg6(CO3)8F5 is found in the polar space group Pmn21. The compounds have three-dimensional structures built up from corner-shared magnesium oxyfluoride and magnesium oxide octahedra. KMgCO3F (Cs9Mg6(CO3)8F5) exhibits second-order harmonic generation (SHG) at both 1064 and 532 nm incident radiation with efficiencies of 120 (20) × α-SiO2 and 0.33 (0.10) × β-BaB2O4, respectively. In addition, short absorption edges of <200 and 208 nm for KMgCO3F and Cs9Mg6(CO3)8F5, respectively, are observed. We compute the electron localization function and density of states of these two c...

Mixed-Metal Carbonate Fluorides as Deep-Ultraviolet Nonlinear Optical Materials

A new beryllium-free deep-ultraviolet (DUV) nonlinear optical (NLO) material, β-Rb2Al2B2O7 (β-RABO), has been synthesized and characterized. The chiral nonpolar acentric material shows second-harmonic generation (SHG) activity at both 1064 and 532 nm with efficiencies of 2×KH2PO4 and 0.4×β-BaB2O4, respectively, and exhibits a short absorption edge below 200 nm. β-Rb2Al2B2O7 has a three-dimensional structure of corner-shared Al(BO3)3O polyhedra. The discovery of β-RABO shows that through careful synthesis and characterization, replacement of KBe2BO3F2 (KBBF) by a Be-free DUV NLO material is possible.

Beryllium-Free β-Rb 2 Al 2 B 2 O 7 as a Possible Deep-Ultraviolet Nonlinear Optical Material Replacement for KBe 2 BO 3 F 2 .

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