Abstract

Nonlinear all-optical technology is an ultimate route for the next-generation ultrafast signal processing of optical communication systems. New nonlinear functionalities need to be implemented in photonics, and complex oxides are considered as promising candidates due to their wide panel of attributes. In this context, yttria-stabilized zirconia (YSZ) stands out, thanks to its ability to be epitaxially grown on silicon, adapting the lattice for the crystalline oxide family of materials. We report, for the first time to the best of our knowledge, a detailed theoretical and experimental study about the third-order nonlinear susceptibility in crystalline YSZ. Via self-phase modulation-induced broadening and considering the in-plane orientation of YSZ, we experimentally obtained an effective Kerr coefficient of n^2YSZ=4.0±2×1019  m2·W1 in an 8% (mole fraction) YSZ waveguide. In agreement with the theoretically predicted n^2YSZ=1.3×1019  m2·  W1, the third-order nonlinear coefficient of YSZ is comparable with the one of silicon nitride, which is already being used in nonlinear optics. These promising results are a new step toward the implementation of functional oxides for nonlinear optical applications.

© 2020 Chinese Laser Press

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2019 (1)

K. K. Gopalan, D. Rodrigo, B. Paulillo, K. K. Soni, and V. Pruneri, “Ultrathin yttria-stabilized zirconia as a flexible and stable substrate for infrared nano-optics,” Adv. Opt. Mater. 7, 1800966 (2019).
[Crossref]

2018 (5)

G. Marcaud, S. Matzen, C. Alonso-Ramos, X. Le Roux, M. Berciano, T. Maroutian, G. Agnus, P. Aubert, L. Largeau, V. Pillard, S. Serna, D. Benedikovic, C. Pendenque, E. Cassan, D. Marris-Morini, P. Lecoeur, and L. Vivien, “High-quality crystalline yttria-stabilized-zirconia thin layer for photonic applications,” Phys. Rev. Mater. 2, 035202 (2018).
[Crossref]

R. Dovesi, A. Erba, R. Orlando, C. M. Zicovich-Wilson, B. Civalleri, L. Maschio, M. Ferrabone, M. Rérat, S. Casassa, J. Baima, S. Salustro, and B. Kirtman, “Quantum-mechanical condensed matter simulations with crystal,” WIREs Comput. Mol. Sci. 8, e1360 (2018).
[Crossref]

C. Thu, P. Ehrenreich, K. K. Wong, E. Zimmermann, J. Dorman, W. Wang, A. Fakharuddin, M. Putnik, C. Drivas, A. Koutsoubelitis, M. Vasilopoulou, L. C. Palilis, S. Kennou, J. Kalb, T. Pfadler, and L. Schmidt-Mende, “Role of the metal-oxide work function on photocurrent generation in hybrid solar cells,” Sci. Rep. 8, 3559 (2018).
[Crossref]

L. Zibordi-Besse, Y. Seminovski, I. Rosalino, D. Guedes-Sobrinho, and J. L. F. Da Silva, “Physical and chemical properties of unsupported (MO2)n clusters for M = Ti, Zr, or Ce and n = 1–15: a density functional theory study combined with the tree-growth scheme and Euclidean similarity distance algorithm,” J. Phys. Chem. C 122, 27702–27712 (2018).
[Crossref]

T. Lu and F. Chen, “Multiwfn: a multifunctional wavefunction analyzer,” J. Comput. Chem. 33, 580–592 (2018).
[Crossref]

2017 (2)

X. Song, Z. Liu, M. Kong, C. Lin, L. Huang, X. Zheng, and Y. Zeng, “Thermal stability of yttria-stabilized zirconia (YSZ) and YSZ Al2O3 coatings,” Ceram. Int. 43, 14321–14325 (2017).
[Crossref]

S. Serna and N. Dubreuil, “Bi-directional top-hat D-Scan: single beam accurate characterization of nonlinear waveguides,” Opt. Lett. 42, 3072–3075 (2017).
[Crossref]

2016 (2)

M. A. Parkes, D. A. Tompsett, M. D’Avezac, G. J. Offer, N. P. Brandon, and N. M. Harrison, “The atomistic structure of yttria stabilised zirconia at 6.7  mol%: an ab initio study,” Phys. Chem. Chem. Phys. 18, 31277–31285 (2016).
[Crossref]

E. A. Kittlaus, H. Shin, and P. T. Rakich, “Large Brillouin amplification in silicon,” Nat. Photonics 10, 463–467 (2016).
[Crossref]

2015 (5)

S. Dai, F. Chen, Y. Xu, Z. Xu, X. Shen, T. Xu, R. Wang, and W. Ji, “Mid-infrared optical nonlinearities of chalcogenide glasses in Ge-Sb-Se ternary system,” Opt. Express 23, 1300–1307 (2015).
[Crossref]

M. Bazzan and C. Sada, “Optical waveguides in lithium niobate: recent developments and applications,” Appl. Phys. Rev. 2, 040603 (2015).
[Crossref]

M. A. Parkes, K. Refson, M. D’Avezac, G. J. Offer, N. P. Brandon, and N. M. Harrison, “Chemical descriptors of yttria-stabilized zirconia at low defect concentration: an ab initio study,” J. Phys. Chem. A 119, 6412–6420 (2015).
[Crossref]

C. Ricca, A. Ringuedé, M. Cassir, C. Adamo, and F. Labat, “Revealing the properties of the cubic ZrO2 (111) surface by periodic DFT calculations: reducibility and stabilization through doping with aliovalent Y2O3,” RSC Adv. 5, 13941–13951 (2015).
[Crossref]

S. Serna, J. Oden, M. Hanna, C. Caer, X. L. Roux, C. Sauvan, P. Delaye, E. Cassan, and N. Dubreuil, “Enhanced nonlinear interaction in a microcavity under coherent excitation,” Opt. Express 23, 29964–29977 (2015).
[Crossref]

2013 (1)

D. J. Moss, R. Morandotti, A. L. Gaeta, and M. Lipson, “New CMOS-compatible platforms based on silicon nitride and hydex for nonlinear optics,” Nat. Photonics 7, 597–603 (2013).
[Crossref]

2012 (2)

C. Jorel, H. Colder, A. Galdi, and L. Méchin, “Epitaxial PZT thin films on YSZ-buffered Si (001) substrates for piezoelectric MEMS or NEMS applications,” IOP Conf. Ser.: Mater. Sci. Eng. 41, 012012 (2012).
[Crossref]

P. Karamanis, “The importance of the DFT method on the computation of the second hyper polarizability of semiconductor clusters of increasing size: a critical analysis on prolate aluminum phosphide clusters,” Int. J. Quantum Chem. 112, 2115–2125 (2012).
[Crossref]

2011 (4)

P. Karamanis, R. Marchal, P. Carbonnière, and C. Pouchan, “Doping-enhanced hyperpolarizabilities of silicon clusters: a global ab initio and density functional theory study of Si10(Li, Na, K)n (n = 1, 2) clusters,” J. Chem. Phys. 135, 044511 (2011).
[Crossref]

P. Karamanis, C. Pouchan, C. A. Weatherford, and G. L. Gutsev, “Evolution of properties in prolate (GaAs)n clusters,” J. Phys. Chem. C 115, 97–107 (2011).
[Crossref]

S. Heiroth, R. Ghisleni, T. Lippert, J. Michler, and A. Wokaun, “Optical and mechanical properties of amorphous and crystalline yttria-stabilized zirconia thin films prepared by pulsed laser deposition,” Acta Materialia 59, 2330–2340 (2011).
[Crossref]

S. K. Pandey, O. P. Thakur, R. Raman, A. Goyal, and A. Gupta, “Structural and optical properties of YSZ thin films grown by PLD technique,” Appl. Surf. Sci. 257, 6833–6836 (2011).
[Crossref]

2010 (2)

K. Narayanan and S. F. Preble, “Optical nonlinearities in hydrogenated-amorphous silicon waveguides,” Opt. Express 18, 8998–9005 (2010).
[Crossref]

R. Orlando, V. Lacivita, R. Bast, and K. Ruud, “Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: a comparison of LDA, PBE, PBE0, B3LYP, and HF results,” J. Chem. Phys. 132, 244106 (2010).
[Crossref]

2009 (1)

C. López-Gándara, F. M. Ramos, and A. Cirera, “YSZ-based oxygen sensors and the use of nanomaterials: a review from classical models to current trends,” J. Sens. 2009, 258489 (2009).
[Crossref]

2008 (5)

R. Ramesh and D. G. Schlom, “Whither oxide electronics?” MRS Bull. 33, 1006–1014 (2008).
[Crossref]

M. Ferrero, M. Rérat, B. Kirtman, and R. Dovesi, “Calculation of first and second static hyperpolarizabilities of one- to three-dimensional periodic compounds. Implementation in the CRYSTAL code,” J. Chem. Phys. 129, 244110 (2008).
[Crossref]

M. Ferrero, M. Rérat, R. Orlando, and R. Dovesi, “The calculation of static polarizabilities of periodic compounds. The implementation in the CRYSTAL code for 1D, 2D and 3D systems,” J. Comp. Chem. 29, 1450–1459 (2008).
[Crossref]

M. Ferrero, M. Rérat, R. Orlando, and R. Dovesi, “Coupled perturbed Hartree-Fock for periodic systems: the role of symmetry and related computational aspects,” J. Chem. Phys. 128, 014110 (2008).
[Crossref]

K. Ikeda, R. E. Saperstein, N. Alic, and Y. Fainman, “Thermal and Kerr nonlinear properties of plasma-deposited silicon nitride/silicon dioxide waveguides,” Opt. Express 16, 12987–12994 (2008).
[Crossref]

2007 (1)

K. L. Schuchardt, B. T. Didier, T. Elsethagen, L. Sun, V. Gurumoorthi, J. Chase, J. Li, and T. L. Windus, “Basis set exchange: a community database for computational sciences,” J. Chem. Inf. Model. 47, 1045–1052 (2007).
[Crossref]

2006 (2)

L. Valenzano, F. J. Torres, K. Doll, F. Pascale, C. M. Zicovich-Wilson, and R. Dovesi, “Ab initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO3 calcite,” Zeitschrift für Physikalische Chemie 220, 893–912 (2006).
[Crossref]

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2005 (1)

H. Rong, R. Jones, A. Liu, O. Cohen, D. Hak, A. Fang, and M. Paniccia, “A continuous-wave Raman silicon laser,” Nature 433, 725–728 (2005).
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2004 (1)

1999 (2)

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1997 (1)

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1996 (2)

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1994 (1)

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1993 (1)

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1992 (2)

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1991 (1)

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1988 (1)

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1985 (2)

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1983 (1)

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1982 (1)

1981 (1)

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S. J. A. van Gisbergen, P. R. T. Schipper, O. V. Gritsenko, E. J. Baerends, J. G. Snijders, B. Champagne, and B. Kirtman, “Electric field dependence of the exchange-correlation potential in molecular chains,” Phys. Rev. Lett. 83, 694–697 (1999).
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R. Orlando, V. Lacivita, R. Bast, and K. Ruud, “Calculation of the first static hyperpolarizability tensor of three-dimensional periodic compounds with a local basis set: a comparison of LDA, PBE, PBE0, B3LYP, and HF results,” J. Chem. Phys. 132, 244106 (2010).
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A. D. Becke, “Density-functional thermochemistry. III. The role of exact exchange,” J. Chem. Phys. 98, 5648–5652 (1993).
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G. Marcaud, S. Matzen, C. Alonso-Ramos, X. Le Roux, M. Berciano, T. Maroutian, G. Agnus, P. Aubert, L. Largeau, V. Pillard, S. Serna, D. Benedikovic, C. Pendenque, E. Cassan, D. Marris-Morini, P. Lecoeur, and L. Vivien, “High-quality crystalline yttria-stabilized-zirconia thin layer for photonic applications,” Phys. Rev. Mater. 2, 035202 (2018).
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G. Marcaud, S. Matzen, C. Alonso-Ramos, X. Le Roux, M. Berciano, T. Maroutian, G. Agnus, P. Aubert, L. Largeau, V. Pillard, S. Serna, D. Benedikovic, C. Pendenque, E. Cassan, D. Marris-Morini, P. Lecoeur, and L. Vivien, “High-quality crystalline yttria-stabilized-zirconia thin layer for photonic applications,” Phys. Rev. Mater. 2, 035202 (2018).
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D. M. Bishop, “Molecular vibrational and rotational motion in static and dynamic electric fields,” Rev. Mod. Phys. 62, 343–374 (1990).
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian09 Revision D.01 (Gaussian Inc., 2009).

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M. A. Parkes, D. A. Tompsett, M. D’Avezac, G. J. Offer, N. P. Brandon, and N. M. Harrison, “The atomistic structure of yttria stabilised zirconia at 6.7  mol%: an ab initio study,” Phys. Chem. Chem. Phys. 18, 31277–31285 (2016).
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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian09 Revision D.01 (Gaussian Inc., 2009).

Buchanan, R. C.

R. C. Buchanan and S. Pope, “Optical and electrical properties of yttria stabilized zirconia (YSZ) crystals,” J. Electrochem. Soc. 130, 962–966 (1983).
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Burant, J. C.

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian09 Revision D.01 (Gaussian Inc., 2009).

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J. P. Perdew, K. Burke, and M. Ernzerhof, “Generalized gradient approximation made simple,” Phys. Rev. Lett. 77, 3865–3868 (1996).
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Cammi, R.

M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian09 Revision D.01 (Gaussian Inc., 2009).

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Clementi, E.

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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian09 Revision D.01 (Gaussian Inc., 2009).

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R. Dovesi, V. R. Saunders, C. Roetti, R. Orlando, C. M. Zicovich-Wilson, F. Pascale, B. Civalleri, K. Doll, N. M. Harrison, I. J. Bush, P. D’Arco, M. Llunell, M. Causà, Y. Noël, L. Maschio, A. Erba, M. Rérat, and S. Casassa, CRYSTAL17 User’s Manual (University of Torino, 2017).

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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian09 Revision D.01 (Gaussian Inc., 2009).

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M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian09 Revision D.01 (Gaussian Inc., 2009).

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Didier, B. T.

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C. Thu, P. Ehrenreich, K. K. Wong, E. Zimmermann, J. Dorman, W. Wang, A. Fakharuddin, M. Putnik, C. Drivas, A. Koutsoubelitis, M. Vasilopoulou, L. C. Palilis, S. Kennou, J. Kalb, T. Pfadler, and L. Schmidt-Mende, “Role of the metal-oxide work function on photocurrent generation in hybrid solar cells,” Sci. Rep. 8, 3559 (2018).
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X. D. Wu, R. E. Muenchausen, N. S. Nogar, A. Pique, R. Edwards, B. Wilkens, T. S. Ravi, D. M. Hwang, and C. Y. Chen, “Epitaxial yttria-stabilized zirconia on (1102) sapphire for YBa2Cu3O7-δthin films,” Appl. Phys. Lett. 58, 304–306 (1991).
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Supplementary Material (4)

NameDescription
» Data File 1       Unit-cell fractional coordinates of the YSZ 33% B system considered in the theoretical part of this investigation
» Data File 2       Unit-cell fractional coordinates of the YSZ 33% A system considered in the theoretical part of this investigation
» Data File 3       Unit-cell fractional coordinates of the YSZ 7% system considered in the theoretical part of this investigation
» Data File 4       Unit-cell fractional coordinates of the YSZ 14% system considered in the theoretical part of this investigation

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Figures (7)

Fig. 1.
Fig. 1. Variation of the third-order susceptibility tensorial components (χiiii,iijj) of YSZ 3.2% in Y2O3 as a function of the relative position between Y dopants (yellow spheres) and O vacancies (green spheres). The unit cells [25] of each configuration considered, representing symmetry in equivalent vacancy/dopant distributions, are schematically given at the right. Solid lines represent the corresponding susceptibility components of c-ZrO2. All values have been computed at the PBE0 level of theory.
Fig. 2.
Fig. 2. (a) Symmetry nonequivalent local crystal structures of YSZ 33% in Y2O3. Zirconium, oxygen, and yttrium atoms are in gray, red, and yellow, respectively, and the vacancy is in green. See Data File 1 and Data File 2 for the unit-cell fractional coordinates of YSZ-A and YSZ-B, respectively. (b) Total and projected density of states of c-ZrO2 and YSZ-A.
Fig. 3.
Fig. 3. (a) Unit cell of YSZ 7% considered in this study. (b) Evolution of χiiii(3) and χiijj(3) of YSZ as a function of the concentration in Y2O3 computed with the B3LYP and PBE0 functionals and the smallest ECP basis set used in this work. All local crystal structures have been optimized at the PBE0 level of theory. See Data File 3 and Data File 4 for the unit-cell fractional coordinates of YSZ 7% and YSZ 14%, respectively.
Fig. 4.
Fig. 4. (a) Schematic view of a YSZ-based rib waveguide, designed and fabricated for single-mode quasi-TE propagation in the H=300  nm YSZ thin film. (b) YSZ waveguide geometry is characterized by atomic-force microscopy (AFM). Dimensions of the waveguide are D=80  nm for the etching depth and W=760  nm for the width. (c) Simulation of fundamental TE mode under the experimental geometrical values of the YSZ waveguide. (d) X-ray diffraction (XRD) of the YSZ thin film studied on sapphire. The 2θω XRD scan presents both (002) and (0006) diffraction peaks from YSZ and sapphire substrate, respectively, confirming the only one [001] YSZ growth direction. (e) The ω scan reveals the mosaïcity of the (001) YSZ plans with an FWHM=0.03°. (f) Propagation losses α=3.2  dB·cm1 are estimated at λ=1550  nm thanks to the transmission level of different waveguides, long from 0.8 to 5.8 mm.
Fig. 5.
Fig. 5. (a) Pout versus Pin curve at λ=1580  nm revealing the absence of two-photon absorption (TPA), in agreement with the bandgap energy of Eg>5  eV. (b) Optical transmission at low (dashed orange) and high (solid blue) input powers. (c) Simulation (dashed red) of the spectrum transmitting through a YSZ-based waveguide calculated with the experimental parameters. (d) Experimental measurement of the power in the generated frequencies.
Fig. 6.
Fig. 6. Waveguides facets obtained with the two-step dicing procedure, including classical dicing technique and focus ion-beam (FIB) etching. (a) Top view of the sample edges with optical microscopy and (b) cross-section observation of a waveguide facet by SEM. Whereas the first classical technique allows to mechanically dice the whole sample, the FIB technique etches a small area, here the extremities of the waveguides, leaving highly transmissive facets.
Fig. 7.
Fig. 7. Most stable structures of Zr4O8Zr8O16 and Zr15O30.

Tables (4)

Tables Icon

Table 1. Cell Parameter a (Å), Bandgap Eg (eV), Electronic Contribution of the Dielectric Constant ϵ=ϵii, and Third-Order Susceptibility Components χiiii,iijj(3)(1021  m2·V2) of c-ZrO2 Computed with the PBE, PBE0, and B3LYP Functionals

Tables Icon

Table 2. Unit Cell Volume V (Å3), Bandgap Eg (eV), Electronic Contribution to the Dielectric ϵxx=ϵyy and ϵzz Components, and Kerr (IDRI) Effect Third-Order Susceptibility χxxxx(3)=χyyyy(3), χzzzz(3), and χxxyy(3), χxxzz(3)=χyyzz(3) Components (1021  m2·V2) of Two Nonequivalent Local Crystal Structures of YSZ 33% in Y2O3 (see Fig. 2)a

Tables Icon

Table 3. Electronic Contribution to the Dielectric Susceptibilities (ϵxx), Third-Order Susceptibilities (χxxxx,xxyy(3)×1021  m2·V2), Effective Third-Order Susceptibilities (χ^(3)×1021    m2·V2), and Nonlinear Refractive Index (n^2×1019    m2·W1) of YSZ 7% in Y2O3 [Fig. 3(a)] Computed at the PBE0 and B3LYP Levels of Theory on PBE0 Optimized Local Crystal Structuresa

Tables Icon

Table 4. Electronic Contribution to the Second-Order Dipole Hyperpolarizability Axial Tensorial Components of Zr4O8Zr4O8, Zr4O8 Computed at the HF, MP2 CCSD(T) B3LYP, PBE0, and PBE Levels of Theory with the Def2-SVPD Basis Set (Zr:ECP(28 Core Electrons)(7s7p5d1f)/[5s4p2d1f](valence), O:(8s5p2d)/[4s3p2d])a

Equations (7)

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ϵij=δij+4παije/V,
χijk(2)=2πβijje/V,
χijkl(3)=2πγijkle/(3V),
Re[γwg]=2πλ0ANL(ΓYSZn2YSZ+ΓAl2O3n2Al2O3),
χ^YSZ(3)=χYSZ,100(3)+χYSZ,110(3)2,
χYSZ,100(3)=χYSZ,xxxx(3),
χYSZ,110(3)=χYSZ,xxxx(3)+3χYSZ,xxyy(3)2.