Deep-ultraviolet nonlinear optical crystals by design: A computer-aided modeling blueprint from first principles (original) (raw)
References
Kiss T, Kanetaka F, Yokoya T, et al. Photoemission spectroscopic evidence of gap anisotropy in an f-electron superconductor. Phys Rev Lett, 2005, 94: 057001 CAS Google Scholar
Savage N. Ultraviolet lasers. Nat Photon, 2007, 2007: 83–85 Google Scholar
Kanai T, Wang X, Adachi S, et al. Watt-level tunable deep ultraviolet light source by a KBBF prism-coupled device. Opt Express, 2009, 17: 8696–8703 CAS Google Scholar
Petrov V. Frequency down-conversion of solid-state laser sources to the mid-infrared spectral range using non-oxide nonlinear crystals. Prog Quantum Electron, 2015, 42: 1–106 Google Scholar
Boyd RW, Nonlinear Optics. 3rd Edition. San Diego: Academic Press, 2008 Google Scholar
Li M, Pan H, Tong Y, et al. All-optical ultrafast polarization switching of terahertz radiation by impulsive molecular alignment. Opt Lett, 2011, 36: 3633–3635 CAS Google Scholar
Yin X, Ye Z, Chenet DA, et al. Edge nonlinear optics on a MoS2 atomic monolayer. Science, 2014, 344: 488–490 CAS Google Scholar
Alam MZ, De Leon I, Boyd RW. Large optical nonlinearity of indium tin oxide in its epsilon-near-zero region. Science, 2016, 352: 795–797 CAS Google Scholar
Wu L, Patankar S, Morimoto T, et al. Giant anisotropic nonlinear optical response in transition metal monopnictide Weyl semimetals. Nat Phys, 2017, 13: 350–355 CAS Google Scholar
Gallagher SM, Albrecht AW, Hybl JD, et al. Heterodyne detection of the complete electric field of femtosecond four-wave mixing signals. J Opt Soc Am B, 1998, 15: 2338 CAS Google Scholar
Sekikawa T, Kosuge A, Kanai T, et al. Nonlinear optics in the extreme ultraviolet. Nature, 2004, 432: 605–608 CAS Google Scholar
Cyranoski D. Materials science: China’s crystal cache. Nature, 2009, 457: 953–955 CAS Google Scholar
Eismann U, Scholz M, Paasch-Colberg T, et al. Short, shorter, shortest: Diode lasers in the deep ultraviolet. Laser Focus World, 2016, 52: 39–44 Google Scholar
Kiss T, Shimojima T, Kanetaka F, et al. Ultrahigh-resolution photoemission spectroscopy of superconductors using a VUV laser. J Electron Spectr Related Phenomena, 2005, 144: 953–956 Google Scholar
Koralek JD, Douglas JF, Plumb NC, et al. Laser based angle-resolved photoemission, the sudden approximation, and quasiparticle-like spectral peaks in Bi2Sr2CaCu2O8+δ. Phys Rev Lett, 2006, 96: 017005 CAS Google Scholar
Meng J, Liu G, Zhang W, et al. Coexistence of Fermi arcs and Fermi pockets in a high-_T_c copper oxide superconductor. Nature, 2009, 462: 335–338 CAS Google Scholar
Chen TA, Chuu CP, Tseng CC, et al. Wafer-scale single-crystal hexagonal boron nitride monolayers on Cu (111). Nature, 2020, 579: 219–223 CAS Google Scholar
Chen C, Sasaki T, Li R, et al. Nonlinear Optical Borate Crystals: Principles and Applications. Weinheim: Wiley-VCH, 2012 Google Scholar
Zhang W, Yu H, Wu H, et al. Phase-matching in nonlinear optical compounds: a materials perspective. Chem Mater, 2017, 29: 2655–2668 CAS Google Scholar
Halasyamani PS, Rondinelli JM. The must-have and nice-to-have experimental and computational requirements for functional frequency doubling deep-UV crystals. Nat Commun, 2018, 9: 2972 Google Scholar
Chen C, Lin Z, Wang Z. The development of new borate-based UV nonlinear optical crystals. Appl Phys B, 2005, 80: 1–25 CAS Google Scholar
Yao W, He R, Wang X, et al. Analysis of deep-UV nonlinear optical borates: approaching the end. Adv Opt Mater, 2014, 2: 411–417 CAS Google Scholar
Tran TT, Yu H, Rondinelli JM, et al. Deep ultraviolet nonlinear optical materials. Chem Mater, 2016, 28: 5238–5258 CAS Google Scholar
Chen C, Wu Y, Jiang A, et al. New nonlinear-optical crystal: LiB3O5. J Opt Soc Am B, 1989, 6: 616–621 CAS Google Scholar
Chen CT, Wu BC, Jiang AD, et al. A new-type ultraviolet SHG crystal—beta-BaB2O4. Sci Sin Ser B, 1985, 28: 235–243 Google Scholar
Chen CT, Wang GL, Wang XY, et al. Deep-UV nonlinear optical crystal KBe2BO3F2—discovery, growth, optical properties and applications. Appl Phys B, 2009, 97: 9–25 CAS Google Scholar
Xu B, Liu L, Wang X, et al. Generation of high power 200 mW laser radiation at 177.3 nm in KBe2BO3F2 crystal. Appl Phys B, 2015, 121: 489–494 CAS Google Scholar
Kang L, Liang F, Jiang X, et al. First-principles design and simulations promote the development of nonlinear optical crystals. Acc Chem Res, 2019, 53: 209–217 Google Scholar
Chen C, Ye N, Lin J, et al. Computer-assisted search for nonlinear optical crystals. Adv Mater, 1999, 11: 1071–1078 CAS Google Scholar
Lin J, Lee MH, Liu ZP, et al. Mechanism for linear and nonlinear optical effects in β-BaB2O4 crystals. Phys Rev B, 1999, 60: 13380–13389 CAS Google Scholar
He R, Lin ZS, Lee MH, et al. Ab initio studies on the mechanism for linear and nonlinear optical effects in YAl3(BO3)4. J Appl Phys, 2011, 109: 103510 Google Scholar
Lin ZS, Kang L, Zheng T, et al. Strategy for the optical property studies in ultraviolet nonlinear optical crystals from density functional theory. Comput Mater Sci, 2012, 60: 99–104 CAS Google Scholar
He R, Huang H, Kang L, et al. Bandgaps in the deep ultraviolet borate crystals: prediction and improvement. Appl Phys Lett, 2013, 102: 231904 Google Scholar
Lin Z, Jiang X, Kang L, et al. First-principles materials applications and design of nonlinear optical crystals. J Phys D-Appl Phys, 2014, 47: 253001 Google Scholar
Kang L, Luo S, Huang H, et al. Prospects for fluoride carbonate nonlinear optical crystals in the UV and Deep-UV regions. J Phys Chem C, 2013, 117: 25684–25692 CAS Google Scholar
Kang L, Luo S, Peng G, et al. First-principles design of a deep-ultraviolet nonlinear-optical crystal from KBe2BO3F2 to NH4Be2BO3F2. Inorg Chem, 2015, 54: 10533–10535 CAS Google Scholar
Peng G, Ye N, Lin Z, et al. NH4Be2BO3F2 and y-Be2BO3F: Overcoming the layering habit in KBe2BO3F2 for the next-generation deep-ultraviolet nonlinear optical materials. Angew Chem Int Ed, 2018, 57: 8968–8972 CAS Google Scholar
Zhang B, Shi G, Yang Z, et al. Fluorooxoborates: beryllium-free deep-ultraviolet nonlinear optical materials without layered growth. Angew Chem Int Ed, 2017, 56: 3916–3919 CAS Google Scholar
Wang X, Wang Y, Zhang B, et al. CsB4O6F: A congruent-melting deep-ultraviolet nonlinear optical material by combining superior functional units. Angew Chem Int Ed, 2017, 56: 14119–14123 CAS Google Scholar
Shi G, Wang Y, Zhang F, et al. Finding the next deep-ultraviolet nonlinear optical material: NH4B4O6F. J Am Chem Soc, 2017, 139: 10645–10648 CAS Google Scholar
Wang Y, Zhang B, Yang Z, et al. Cation-tuned synthesis of fluorooxoborates: towards optimal deep-ultraviolet nonlinear optical materials. Angew Chem Int Ed, 2018, 57: 2150–2154 CAS Google Scholar
Mutailipu M, Zhang M, Zhang B, et al. SrB5O7F3 functionalized with [B5O9F3]6− chromophores: Accelerating the rational design of deep-ultraviolet nonlinear optical materials. Angew Chem Int Ed, 2018, 57: 6095–6099 CAS Google Scholar
Luo M, Liang F, Song Y, et al. M2B10O14F6 (M = Ca, Sr): Two noncentrosymmetric alkaline earth fluorooxoborates as promising next-generation deep-ultraviolet nonlinear optical materials. J Am Chem Soc, 2018, 140: 3884–3887 CAS Google Scholar
Andriyevsky B, Doll K, Cakmak G, et al. DFT-based ab initio study of structural and electronic properties of lithium fluorooxoborate LiB6O9F and experimentally observed second harmonic generation. Phys Rev B, 2011, 84: 125112 Google Scholar
Jain A, Ong SP, Hautier G, et al. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Mater, 2013, 1: 011002 Google Scholar
Jiang X, Luo S, Kang L, et al. First-principles evaluation of the alkali and/or alkaline earth beryllium borates in deep ultraviolet nonlinear optical applications. ACS Photonics, 2015, 2: 1183–1191 CAS Google Scholar
Xia Y, Chen C, Tang D, et al. New nonlinear optical crystals for UV and VUV harmonic generation. Adv Mater, 1995, 7: 79–81 CAS Google Scholar
Clark SJ, Segall MD, Pickard CJ, et al. First principles methods using CASTEP. Z für Kristallographie — Crystline Mater, 2005, 5–6: 567–570 Google Scholar
Kohn W, Sham LJ. Self-consistent equations including exchange and correlation effects. Phys Rev, 1965, 140: A1133–A1138 Google Scholar
Rappe AM, Rabe KM, Kaxiras E, et al. Optimized pseudopotentials. Phys Rev B, 1990, 41: 1227–1230 CAS Google Scholar
Pfrommer BG, Côté M, Louie SG, et al. Relaxation of crystals with the quasi-Newton method. J Comput Phys, 1997, 131: 233–240 CAS Google Scholar
Adamo C, Barone V. Toward reliable density functional methods without adjustable parameters: the PBE0 model. J Chem Phys, 1999, 110: 6158–6170 CAS Google Scholar
Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett, 1996, 77: 3865–3868 CAS Google Scholar
Baroni S, de Gironcoli S, Dal Corso A, et al. Phonons and related crystal properties from density-functional perturbation theory. Rev Mod Phys, 2001, 73: 515–562 CAS Google Scholar
Payne MC, Teter MP, Allan DC, et al. Iterative minimization techniques for ab initio total-energy calculations: molecular dynamics and conjugate gradients. Rev Mod Phys, 1992, 64: 1045–1097 CAS Google Scholar
Kang L, Luo S, Huang H, et al. Ab initio studies on the optical effects in the deep ultraviolet nonlinear optical crystals of the KBe2BO3F2 family. J Phys-Condens Matter, 2012, 24: 335503 Google Scholar
Chen C, Luo S, Wang X, et al. Deep UV nonlinear optical crystal: RbBe2(BO3)F2. J Opt Soc Am B, 2009, 26: 1519–1525 CAS Google Scholar
Huang H, Chen C, Wang X, et al. Ultraviolet nonlinear optical crystal: CsBe2BO3F2. J Opt Soc Am B, 2011, 28: 2186–2190 CAS Google Scholar
Guo S, Kang L, Liu L, et al. Deep-ultraviolet nonlinear optical crystal NaBe2BO3F2—Structure, growth and optical properties. J Cryst Growth, 2019, 518: 45–50 CAS Google Scholar
McMillen CD, Hu J, VanDerveer D, et al. Trigonal structures of ABe2BO3F2 (A = Rb, Cs, Tl) crystals. Acta Crystlogr B Struct Sci, 2009, 65: 445–449 CAS Google Scholar
Chen C, Wang Y, Wu B, et al. Design and synthesis of an ultraviolet-transparent nonlinear optical crystal Sr2Be2B2O7. Nature, 1995, 373: 322–324 CAS Google Scholar
Huang H, Yao J, Lin Z, et al. Molecular engineering design to resolve the layering habit and polymorphism problems in deep UV NLO crystals: New structures in MM′Be2B2O6F (M=Na, M′=Ca; M= K, M′=Ca, Sr). Chem Mater, 2011, 23: 5457–5463 CAS Google Scholar
Huang H, Yao J, Lin Z, et al. NaSr3Be3B3O9F4: A promising deep-ultraviolet nonlinear optical material resulting from the cooperative alignment of the [Be3B3O12F]10− anionic group. Angew Chem Int Ed, 2011, 50: 9141–9144 CAS Google Scholar
Wang X, Liu L, Wang X, et al. Growth and optical properties of the novel nonlinear optical crystal NaSr3Be3B3O9F4. CrystEngComm, 2015, 17: 925–929 CAS Google Scholar
Guo S, Jiang X, Liu L, et al. BaBe2BO3F3: A KBBF-type deep-ultraviolet nonlinear optical material with reinforced [Be2BO3F2]∞ layers and short phase-matching wavelength. Chem Mater, 2016, 28: 8871–8875 CAS Google Scholar
Hu Z, Yue Y, Chen X, et al. Growth and structure redetermination of a nonlinear BaAlBO3F2 crystal. Solid State Sci, 2011, 13: 875–878 CAS Google Scholar
Zhao S, Gong P, Luo S, et al. Beryllium-free Rb3Al3B3O10F with reinforced interlayer bonding as a deep-ultraviolet nonlinear optical crystal. J Am Chem Soc, 2015, 137: 2207–2210 CAS Google Scholar
Zhao S, Kang L, Shen Y, et al. Designing a beryllium-free deep-ultraviolet nonlinear optical material without a structural instability problem. J Am Chem Soc, 2016, 138: 2961–2964 CAS Google Scholar
Li RK, Chen P. Cation coordination control of anionic group alignment to maximize SHG effects in the BaMBO3F (M = Zn, Mg) series. Inorg Chem, 2010, 49: 1561–1565 CAS Google Scholar
Yan X, Luo S, Lin Z, et al. LaBeB3O7: a new phase-matchable nonlinear optical crystal exclusively containing the tetrahedral XO4 (X = B and Be) anionic groups. J Mater Chem C, 2013, 1: 3616–3622 CAS Google Scholar
Yan X, Luo S, Lin Z, et al. ReBe2B5O11 (Re = Y, Gd): Rare-earth beryllium borates as deep-ultraviolet nonlinear-optical materials. Inorg Chem, 2014, 53: 1952–1954 CAS Google Scholar
Pan F, Shen G, Wang R, et al. Growth, characterization and nonlinear optical properties of SrB4O7 crystals. J Cryst Growth, 2002, 241: 108–114 CAS Google Scholar
Becker P. Borate materials in nonlinear optics. Adv Mater, 1998, 10: 979–992 CAS Google Scholar
Liang F, Kang L, Gong P, et al. Rational design of deep-ultraviolet nonlinear optical materials in fluorooxoborates: toward optimal planar configuration. Chem Mater, 2017, 29: 7098–7102 CAS Google Scholar
Zou G, Ye N, Huang L, et al. Alkaline-alkaline earth fluoride carbonate crystals ABCO3F (A = K, Rb, Cs; B = Ca, Sr, Ba) as nonlinear optical materials. J Am Chem Soc, 2011, 133: 20001–20007 CAS Google Scholar
Tran TT, He J, Rondinelli JM, et al. RbMgCO3F: A new berylliumfree deep-ultraviolet nonlinear optical material. J Am Chem Soc, 2015, 137: 10504–10507 CAS Google Scholar
Kang L, Lin Z, Liu F, et al. Removal of A-site alkali and alkaline earth metal cations in KBe2BO3F2-type layered structures to enhance the deep-ultraviolet nonlinear optical capability. Inorg Chem, 2018, 57: 11146–11156 CAS Google Scholar
Liang F, Kang L, Zhang X, et al. Molecular construction using (C3N3O3)3− anions: Analysis and prospect for inorganic metal cyanurates nonlinear optical materials. Cryst Growth Des, 2017, 17: 4015–4020 CAS Google Scholar
Li Z, Lin Z, Wu Y, et al. Crystal growth, optical properties measurement, and theoretical calculation of BPO4. Chem Mater, 2004, 16: 2906–2908 CAS Google Scholar
Parise JB, Gier TE. Hydrothermal syntheses and structural refinements of single crystal lithium boron germanate and silicate, LiBGeO4 and LiBSiO4. Chem Mater, 1992, 4: 1065–1067 CAS Google Scholar
Kang L, Liang F, Gong P, et al. Two novel deep-ultraviolet nonlinear optical crystals with shorter phase-matching second harmonic generation than KBe2BO3F2: A first-principles prediction. Phys Status Solidi RRL, 2018, 18: 1800276 Google Scholar
Zhang X, Guan RF, Wu DQ, et al. Enzyme immobilization on amino-functionalized mesostructured cellular foam surfaces, characterization and catalytic properties. J Mol Catal B-Enzymatic, 2005, 33: 43–50 Google Scholar
Beall GW, Milligan WO, Mroczkowski S. Yttrium carbonate hydroxide. Acta Crystlogr B Struct Crystlogr Cryst Chem, 1976, 32: 3143–3144 Google Scholar
Yang Z, Tudi A, Lei BH, et al. Enhanced nonlinear optical functionality in birefringence and refractive index dispersion of the deep-ultraviolet fluorooxoborates. Sci China Mater, 2020, doi: https://doi.org/10.1007/s40843-020-1279-6
Wei Z, Zhang W, Zeng H, et al. Prediction of ternary fluorooxoborates with coplanar triangular units [BO_x_F3−_x_]_x_− from first-principles. Dalton Trans, 2020, 49: 5424–5428 CAS Google Scholar
Zhang Z, Wang Y, Zhang B, et al. Polar fluorooxoborate, NaB4O6F: A promising material for ionic conduction and nonlinear optics. Angew Chem Int Ed, 2018, 57: 6577–6581 CAS Google Scholar
Trabs P, Noack F, Aleksandrovsky AS, et al. Generation of coherent radiation in the vacuum ultraviolet using randomly quasiphase-matched strontium tetraborate. Opt Lett, 2016, 41: 618–621 CAS Google Scholar