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  • Letter
  • Open Access

Two-dimensional electronic conductivity in insulating ferroelectrics: Peculiar properties of domain walls

Leonard M. Verhoff1,2,*, Mike N. Pionteck1,3, Michael Rüsing4, Holger Fritze5,6, Lukas M. Eng7,8, and Simone Sanna1,3

  • *Contact author: leonard.verhoff@tuwien.ac.at
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Phys. Rev. Research 6, L042015 – Published 15 October, 2024

DOI: https://doi.org/10.1103/PhysRevResearch.6.L042015

Abstract

Ferroelectrics such as LiNbO3 (LN) are wide-band-gap insulators that may show a high local electric conductivity at the domain walls (DWs). The latter are interfaces separating regions of noncollinear polarization, which can be manipulated to build integrated nanoelectronic elements. In the present work, we model different DW types in LN from first principles. Our models reveal the DW morphology and shed light on their electronic properties: A strong band bending is predicted for charged DWs, leading to local metallicity. Defect trapping at the DW may further enhance the electric conductivity.

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References (52)

  1. M. Zahn, E. Beyreuther, I. Kiseleva, A. S. Lotfy, C. J. McCluskey, J. R. Maguire, A. Suna, M. Rüsing, J. M. Gregg, and L. M. Eng, Equivalent-circuit model that quantitatively describes domain-wall conductivity in ferroelectric LiNbO3, Phys. Rev. Appl. 21, 024007 (2024).
  2. L. Liu, K. Xu, Q. Li, J. Daniels, H. Zhou, J. Li, J. Zhu, J. Seidel, and J.-F. Li, Giant domain wall conductivity in self-assembled BiFeO3 nanocrystals, Adv. Funct. Mater. 31, 2005876 (2021).
  3. E. Singh, H. Beccard, Z. H. Amber, J. Ratzenberger, C. W. Hicks, M. Rüsing, and L. M. Eng, Tuning domain wall conductivity in bulk lithium niobate by uniaxial stress, Phys. Rev. B 106, 144103 (2022).
  4. J. R. Whyte, R. G. P. McQuaid, P. Sharma, C. Canalias, J. F. Scott, A. Gruverman, and J. M. Gregg, Domain walls: Ferroelectric domain wall injection, Adv. Mater. 26, 348 (2014).
  5. G. Catalan, J. Seidel, R. Ramesh, and J. F. Scott, Domain wall nanoelectronics, Rev. Mod. Phys. 84, 119 (2012).
  6. C. Godau, T. Kämpfe, A. Thiessen, L. M. Eng, and A. Haußmann, Enhancing the domain wall conductivity in lithium niobate single crystals, ACS Nano 11, 4816 (2017).
  7. J. Gonnissen, D. Batuk, G. F. Nataf, L. Jones, A. M. Abakumov, S. Van Aert, D. Schryvers, and E. K. H. Salje, Direct observation of ferroelectric domain walls in LiNbO3: Wall-meanders, kinks, and local electric charges, Adv. Funct. Mater. 26, 7599 (2016).
  8. L. Chua, Memristor-the missing circuit element, IEEE Trans. Circ. Theor. 18, 507 (1971).
  9. J. Wang, J. Ma, H. Huang, J. Ma, H. M. Jafri, Y. Fan, H. Yang, Y. Wang, M. Chen, D. Liu, J. Zhang, Y.-H. Lin, L.-Q. Chen, D. Yi, and C.-W. Nan, Ferroelectric domain-wall logic units, Nat. Commun. 13, 3255 (2022).
  10. G. F. Nataf, M. Guennou, J. M. Gregg, D. Meier, J. Hlinka, E. K. H. Salje, and J. Kreisel, Domain-wall engineering and topological defects in ferroelectric and ferroelastic materials, Nat. Rev. Phys. 2, 634 (2020).
  11. S. Liu and R. E. Cohen, Stable charged antiparallel domain walls in hyperferroelectrics, J. Phys.: Condens. Matter 29, 244003 (2017).
  12. D. R. Småbråten, Q. N. Meier, S. H. Skjærvø, K. Inzani, D. Meier, and S. M. Selbach, Charged domain walls in improper ferroelectric hexagonal manganites and gallates, Phys. Rev. Mater. 2, 114405 (2018).
  13. U. Petralanda, M. Kruse, H. Simons, and T. Olsen, Oxygen vacancies nucleate charged domain walls in ferroelectrics, Phys. Rev. Lett. 127, 117601 (2021).
  14. S. Liu, I. Grinberg, and A. M. Rappe, Intrinsic ferroelectric switching from first principles, Nature (London) 534, 360 (2016).
  15. P. S. Bednyakov, B. I. Sturman, T. Sluka, A. K. Tagantsev, and P. V. Yudin, Physics and applications of charged domain walls, npj Comput. Mater. 4, 65 (2018).
  16. P. Sharma, A. N. Morozovska, E. A. Eliseev, Q. Zhang, D. Sando, N. Valanoor, and J. Seidel, Specific conductivity of a ferroelectric domain wall, ACS Appl. Electron. Mater. 4, 2739 (2022).
  17. D. Lee, R. K. Behera, P. Wu, H. Xu, Y. L. Li, S. B. Sinnott, S. R. Phillpot, L. Q. Chen, and V. Gopalan, Mixed Bloch-Néel-Ising character of 180∘ ferroelectric domain walls, Phys. Rev. B 80, 060102(R) (2009).
  18. J. Guyonnet, E. Agoritsas, S. Bustingorry, T. Giamarchi, and P. Paruch, Multiscaling analysis of ferroelectric domain wall roughness, Phys. Rev. Lett. 109, 147601 (2012).
  19. D. Meier, J. Seidel, A. Cano, K. Delaney, Y. Kumagai, M. Mostovoy, N. A. Spaldin, R. Ramesh, and M. Fiebig, Anisotropic conductance at improper ferroelectric domain walls, Nat. Mater. 11, 284 (2012).
  20. R. S. Weis and T. K. Gaylord, Lithium niobate: Summary of physical properties and crystal structure, Appl. Phys. A. 37, 191 (1985).
  21. F. Bernhardt, L. M. Verhoff, N. A. Schäfer, A. Kapp, C. Fink, W. A. Nachwati, U. Bashir, D. Klimm, F. E. Azzouzi, U. Yakhnevych, Y. Suhak, H. Schmidt, K.-D. Becker, S. Ganschow, H. Fritze, and S. Sanna, Ferroelectric to paraelectric structural transition in LiTaO3 and LiNbO3, Phys. Rev. Mater. 8, 054406 (2024).
  22. D. Lee, H. Xu, V. Dierolf, V. Gopalan, and S. R. Phillpot, Structure and energetics of ferroelectric domain walls in LiNbO3 from atomic-level simulations, Phys. Rev. B 82, 014104 (2010).
  23. S. Sanna and W. G. Schmidt, LiNbO3 surfaces from a microscopic perspective, J. Phys.: Condens. Matter 29, 413001 (2017).
  24. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevResearch.6.L042015 for computational details and convergence tests.
  25. D. A. Scrymgeour, V. Gopalan, A. Itagi, A. Saxena, and P. J. Swart, Phenomenological theory of a single domain wall in uniaxial trigonal ferroelectrics: Lithium niobate and lithium tantalate, Phys. Rev. B 71, 184110 (2005).
  26. A. J. Klomp, R. Khachaturyan, T. Wallis, K. Albe, and A. Grünebohm, Thermal stability of nanoscale ferroelectric domains by molecular dynamics modeling, Phys. Rev. Mater. 6, 104411 (2022).
  27. S. Cherifi-Hertel, H. Bulou, R. Hertel, G. Taupier, K. D. H. Dorkenoo, C. Andreas, J. Guyonnet, I. Gaponenko, K. Gallo, and P. Paruch, Non-ising and chiral ferroelectric domain walls revealed by nonlinear optical microscopy, Nat. Commun. 8, 15768 (2017).
  28. U. Acevedo-Salas, B. Croes, Y. Zhang, O. Cregut, K. D. Dorkenoo, B. Kirbus, E. Singh, H. Beccard, M. Rüsing, L. M. Eng, R. Hertel, E. A. Eliseev, A. N. Morozovska, and S. Cherifi-Hertel, Impact of 3d curvature on the polarization orientation in non-ising domain walls, Nano Lett. 23, 795 (2023).
  29. T. Sluka, A. K. Tagantsev, P. Bednyakov, and N. Setter, Free-electron gas at charged domain walls in insulating BaTiO3, Nat. Commun. 4, 1808 (2013).
  30. M. Y. Gureev, A. K. Tagantsev, and N. Setter, Head-to-head and tail-to-tail 180∘ domain walls in an isolated ferroelectric, Phys. Rev. B 83, 184104 (2011).
  31. A. Lubk, S. Gemming, and N. A. Spaldin, First-principles study of ferroelectric domain walls in multiferroic bismuth ferrite, Phys. Rev. B 80, 104110 (2009).
  32. T. Sluka, A. Tagantsev, and D. Damjanovic, Enhanced electromechanical response of ferroelectrics due to charged domain walls, Nat. Commun. 3, 748 (2012).
  33. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  34. J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened Coulomb potential, J. Chem. Phys. 118, 8207 (2003).
  35. J. Heyd, G. E. Scuseria, and M. Ernzerhof, Erratum: Hybrid functionals based on a screened Coulomb potential [The Journal of Chemical Physics 118, 8207 (2003)], J. Chem. Phys. 124, 219906(E) (2006).
  36. K. Held, Electronic structure calculations using dynamical mean field theory, Adv. Phys. 56, 829 (2007).
  37. U. Yakhnevych, M. Kunzner, L. M. Verhoff, J. Ratzenberger, E. Beyreuther, M. Rüsing, S. Sanna, L. M. Eng, and H. Fritze, High-temperature domain wall current in Mg-doped lithium niobate single crystals up to 400∘C, arXiv:2404.01214.
  38. H. Beccard, B. Kirbus, E. Beyreuther, M. Rüsing, P. Bednyakov, J. Hlinka, and L. M. Eng, Nanoscale conductive sheets in ferroelectric BaTiO3: Large hall electron mobilities at head-to-head domain walls, ACS Appl. Nano Mater. 5, 8717 (2022).
  39. H. Lu, Y. Tan, J. P. V. McConville, Z. Ahmadi, B. Wang, M. Conroy, K. Moore, U. Bangert, J. E. Shield, L.-Q. Chen, J. M. Gregg, and A. Gruverman, Electrical tunability of domain wall conductivity in LiNbO3 thin films, Adv. Mater. 31, 1902890 (2019).
  40. V. Y. Shur, E. L. Rumyantsev, E. V. Nikolaeva, and E. I. Shishkin, Formation and evolution of charged domain walls in congruent lithium niobate, Appl. Phys. Lett. 77, 3636 (2000).
  41. H. Beccard, E. Beyreuther, B. Kirbus, S. D. Seddon, M. Rüsing, and L. M. Eng, Hall mobilities and sheet carrier densities in a single LiNbO3 conductive ferroelectric domain wall, Phys. Rev. Appl. 20, 064043 (2023).
  42. U. Yakhnevych, F. E. Azzouzi, F. Bernhardt, C. Kofahland, Y. Suhak, S. Sanna, K. D. Becker, H. Schmid, S. Ganschow, and H. Fritze, Oxygen partial pressure and temperature dependent electrical conductivity of lithium-niobate-tantalate solid solutions, Solid State Ion. 407, 116487 (2024).
  43. D. Smyth, Defects and transport in LiNbO3, Ferroelectrics 50, 93 (1983).
  44. O. Schirmer, M. Imlau, C. Merschjahn, and B. Schike, Electron small polarons and bipolarons in LiNbO3, J. Phys.: Condens. Matter 21, 123201 (2009).
  45. C. Kofahl, L. Dörrer, B. Muscutt, S. Sanna, S. Hurskyy, U. Yakhnevych, Y. Suhak, H. Fritze, S. Ganschow, and H. Schmidt, Li self-diffusion and ion conductivity in congruent linbo3 and litao3 single crystals, Phys. Rev. Mater. 7, 033403 (2023).
  46. E. Ghorbani, L. Villa, P. Erhart, A. Klein, and K. Albe, Self-consistent calculations of charge self-trapping energies: A comparative study of polaron formation and migration in PbTiO3, Phys. Rev. Mater. 6, 074410 (2022).
  47. T. Jach, S. Kim, V. Gopalan, S. Durbin, and D. Bright, Long-range strains and the effects of applied field at 180∘ ferroelectric domain walls in lithium niobate, Phys. Rev. B 69, 064113 (2004).
  48. M. Rüsing, S. Neufeld, J. Brockmeier, C. Eigner, P. Mackwitz, K. Spychala, C. Silberhorn, W. G. Schmidt, G. Berth, A. Zrenner, and S. Sanna, Imaging of 180∘ ferroelectric domain walls in uniaxial ferroelectrics by confocal raman spectroscopy: Unraveling the contrast mechanism, Phys. Rev. Mater. 2, 103801 (2018).
  49. T. Kämpfe, P. Reichenbach, A. Haußmann, T. Woike, E. Soergel, and L. M. Eng, Real-time three-dimensional profiling of ferroelectric domain walls, Appl. Phys. Lett. 107, 152905 (2015).
  50. C. Weymann, S. Cherifi-Hertel, C. Lichtensteiger, I. Gaponenko, K. D. Dorkenoo, A. B. Naden, and P. Paruch, Non-ising domain walls in c-phase ferroelectric lead titanate thin films, Phys. Rev. B 106, L241404 (2022).
  51. J. R. Maguire, C. J. McCluskey, K. M. Holsgrove, A. Suna, A. Kumar, R. G. P. McQuaid, and J. M. Gregg, Ferroelectric domain wall p-n junctions, Nano Lett. 23, 10360 (2023).
  52. J. Sifuna, P. García-Fernández, G. S. Manyali, G. Amolo, and J. Junquera, First-principles study of two-dimensional electron and hole gases at the head-to-head and tail-to-tail 180∘ domain walls in PbTiO3 ferroelectric thin films, Phys. Rev. B 101, 174114 (2020).

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Phys. Rev. Research 6, L042015– Published 15 October, 2024
  • Received 16 April 2024
  • Accepted 6 September 2024
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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