Table of Contents Author Guidelines Submit a Manuscript
Journal of Nanomaterials
Volume 2017 (2017), Article ID 2404378, 9 pages
https://doi.org/10.1155/2017/2404378
Research Article

Ab Initio Study of Electronic Transport in Cubic-HfO2 Grain Boundaries

1Dipartimento di Scienze e Metodi dell’Ingegneria, Università di Modena e Reggio Emilia, Via Amendola 2 Padiglione Morselli, 42122 Reggio Emilia, Italy
2CNR-Istituto di Nanoscienze-S3, Via Campi 213/A, 41125 Modena, Italy
3Laboratoire de Chimie Théorique, Sorbonne Universités, UPMC Univ Paris 06, UMR 7616, 75005 Paris, France
4CNRS, UMR 7616, Laboratoire de Chimie Théorique, 75005 Paris, France
5Laboratoire de Chimie Physique-Matière et Rayonnement, Sorbonne Universités, UPMC Univ Paris 06, UMR 7614, 75005 Paris, France
6CNRS, UMR 7614, Laboratoire de Chimie Physique-Matière et Rayonnement, 75005 Paris, France

Correspondence should be addressed to Elena Degoli

Received 18 March 2017; Accepted 25 May 2017; Published 5 July 2017

Academic Editor: Mohamed Bououdina

Copyright © 2017 Elena Degoli et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. P. Y. Huang, C. S. Ruiz-Vargas, A. M. van der Zande et al., “Grains and grain boundaries in single-layer graphene atomic patchwork quilts,” Nature, vol. 469, no. 7330, pp. 389–392, 2011. View at Publisher · View at Google Scholar · View at Scopus
  2. Q. Yu, L. A. Jauregui, W. Wu et al., “Control and characterization of individual grains and grain boundaries in graphene grown by chemical vapour deposition,” Nature Materials, vol. 10, no. 6, pp. 443–449, 2011. View at Publisher · View at Google Scholar · View at Scopus
  3. H. Zhang, G. Lee, C. Gong, L. Colombo, and K. Cho, “Grain boundary effect on electrical transport properties of graphene,” Journal of Physical Chemistry C, vol. 118, no. 5, pp. 2338–2343, 2014. View at Publisher · View at Google Scholar · View at Scopus
  4. A. M. Van Der Zande, P. Y. Huang, D. A. Chenet et al., “Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide,” Nature Materials, vol. 12, no. 6, pp. 554–561, 2013. View at Publisher · View at Google Scholar · View at Scopus
  5. K. P. McKenna and A. L. Shluger, “Electron-trapping polycrystalline materials with negative electron affinity,” Nature Materials, vol. 7, no. 11, pp. 859–862, 2008. View at Publisher · View at Google Scholar · View at Scopus
  6. R. Raghunathan, E. Johlin, and J. C. Grossman, “Grain boundary engineering for improved thin silicon photovoltaics,” Nano Letters, vol. 14, no. 9, pp. 4943–4950, 2014. View at Publisher · View at Google Scholar · View at Scopus
  7. B. K. Park, J. Park, M. Cho et al., “Interfacial reaction between chemically vapor-deposited HfO2 thin films and a HF-cleaned Si substrate during film growth and postannealing,” Applied Physics Letters, vol. 80, no. 13, pp. 2368–2370, 2002. View at Publisher · View at Google Scholar · View at Scopus
  8. E. P. Gusev, C. Cabral Jr., M. Copel, C. D'Emic, and M. Gribelyuk, “Ultrathin HfO2 films grown on silicon by atomic layer deposition for advanced gate dielectrics applications,” Microelectronic Engineering, vol. 69, no. 2-4, pp. 145–151, 2003. View at Publisher · View at Google Scholar · View at Scopus
  9. S. Clima, B. Govoreanu, M. Jurczak, and G. Pourtois, “HfOx as RRAM material - First principles insights on the working principles,” Microelectronic Engineering, vol. 120, pp. 13–18, 2014. View at Publisher · View at Google Scholar · View at Scopus
  10. F. M. Puglisi, P. Pavan, A. Padovani, and L. Larcher, “A study on HfO2 RRAM in HRS based on I-V and RTN analysis,” Solid-State Electronics, vol. 102, pp. 69–75, 2014. View at Publisher · View at Google Scholar · View at Scopus
  11. D. R. Islamov, V. A. Gritsenko, C. H. Cheng, and A. Chin, “Origin of traps and charge transport mechanism in hafnia,” Applied Physics Letters, vol. 105, no. 22, Article ID 222901, 2014. View at Publisher · View at Google Scholar · View at Scopus
  12. N. Capron, P. Broqvist, and A. Pasquarello, “Migration of oxygen vacancy in HfO2 and across the HfO2/SiO2 interface: a first-principles investigation,” Applied Physics Letters, vol. 91, no. 19, Article ID 192905, 2007. View at Publisher · View at Google Scholar · View at Scopus
  13. L. V. Goncharova, M. Dalponte, D. G. Starodub et al., “Oxygen diffusion and reactions in Hf-based dielectrics,” Applied Physics Letters, vol. 89, no. 4, Article ID 044108, 2006. View at Publisher · View at Google Scholar · View at Scopus
  14. C. Tang and R. Ramprasad, “Point defect chemistry in amorphous HfO2: Density functional theory calculations,” Physical Review B - Condensed Matter and Materials Physics, vol. 81, no. 16, Article ID 161201, 2010. View at Publisher · View at Google Scholar · View at Scopus
  15. K. McKenna and A. Shluger, “The interaction of oxygen vacancies with grain boundaries in monoclinic HfO2,” Applied Physics Letters, vol. 95, no. 22, Article ID 222111, 2009. View at Publisher · View at Google Scholar · View at Scopus
  16. O. Pirrotta, L. Larcher, M. Lanza et al., “Leakage current through the poly-crystalline HfO2: trap densities at grains and grain boundaries,” Journal of Applied Physics, vol. 114, no. 13, Article ID 134503, 2013. View at Publisher · View at Google Scholar · View at Scopus
  17. K. McKenna, A. Shluger, V. Iglesias et al., “Grain boundary mediated leakage current in polycrystalline HfO2 films,” Microelectronic Engineering, vol. 88, no. 7, pp. 1272–1275, 2011. View at Publisher · View at Google Scholar · View at Scopus
  18. H. Bouwmeester and P. Gellings, Handbook of Solid State Electrochemistry, CRC Press, 1997. View at Publisher · View at Google Scholar
  19. G. Kresse and J. Hafner, “Ab initio molecular dynamics for liquid metals,” Physical Review B, vol. 47, no. 1, pp. 558–561, 1993. View at Publisher · View at Google Scholar · View at Scopus
  20. G. Kresse and J. Furthmüller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Physical Review B—Condensed Matter and Materials Physics, vol. 54, no. 16, pp. 11169–11186, 1996. View at Publisher · View at Google Scholar · View at Scopus
  21. J. P. Perdew and Y. Wang, “Accurate and simple analytic representation of the electron-gas correlation energy,” Physical Review B, vol. 45, no. 23, pp. 13244–13249, 1992. View at Publisher · View at Google Scholar
  22. H. J. Monkhorst and J. D. Pack, “Special points for Brillouin-zone integrations,” Physical Review. B. Solid State, vol. 13, no. 12, pp. 5188–5192, 1976. View at Publisher · View at Google Scholar · View at MathSciNet · View at Scopus
  23. G. K. H. Madsen and D. J. Singh, “BoltzTraP. A code for calculating band-structure dependent quantities,” Computer Physics Communications, vol. 175, no. 1, pp. 67–71, 2006. View at Publisher · View at Google Scholar · View at Scopus
  24. A. S. Foster, F. Lopez Gejo, A. L. Shluger, and R. M. Nieminen, “Vacancy and interstitial defects in hafnia,” Physical Review B - Condensed Matter and Materials Physics, vol. 65, no. 17, Article ID 174117, pp. 1741171–17411713, 2002. View at Publisher · View at Google Scholar · View at Scopus
  25. K.-H. Xue, P. Blaise, L. R. C. Fonseca et al., “Grain boundary composition and conduction in HfO2: an ab initio study,” Applied Physics Letters, vol. 102, no. 20, Article ID 201908, 2013. View at Publisher · View at Google Scholar · View at Scopus
  26. G.-M. Rignanese, “Dielectric properties of crystalline and amorphous transition metal oxides and silicates as potential high-κ candidates: The contribution of density-functional theory,” Journal of Physics Condensed Matter, vol. 17, no. 7, pp. R357–R379, 2005. View at Publisher · View at Google Scholar · View at Scopus
  27. J. Wang, H. P. Li, and R. Stevens, “Hafnia and hafnia-toughened ceramics,” Journal of Materials Science, vol. 27, no. 20, pp. 5397–5430, 1992. View at Publisher · View at Google Scholar · View at Scopus
  28. H. Jiang, R. I. Gomez-Abal, P. Rinke, and M. Scheffler, “Electronic band structure of zirconia and hafnia polymorphs from the GW perspective,” Physical Review B - Condensed Matter and Materials Physics, vol. 81, no. 8, Article ID 085119, 2010. View at Publisher · View at Google Scholar · View at Scopus
  29. T. Sohier, M. Calandra, C.-H. Park, N. Bonini, N. Marzari, and F. Mauri, “Phonon-limited resistivity of graphene by first-principles calculations: Electron-phonon interactions, strain-induced gauge field, and Boltzmann equation,” Physical Review B - Condensed Matter and Materials Physics, vol. 90, no. 12, Article ID 125414, 2014. View at Publisher · View at Google Scholar · View at Scopus
  30. A. Aziz, P. Mangelis, P. Vaqueiro, A. V. Powell, and R. Grau-Crespo, “Electron and phonon transport in shandite-structured Ni3 Sn2 S2,” Physical Review B - Condensed Matter and Materials Physics, vol. 94, no. 16, Article ID 165131, 2016. View at Publisher · View at Google Scholar · View at Scopus
  31. M. Fiorentini and N. Bonini, “Thermoelectric coefficients of n -doped silicon from first principles via the solution of the Boltzmann transport equation,” Physical Review B - Condensed Matter and Materials Physics, vol. 94, no. 8, Article ID 085204, 2016. View at Publisher · View at Google Scholar · View at Scopus
  32. M. J. Wolf, K. P. McKenna, and A. L. Shluger, “Hole trapping at surfaces of m -ZrO2 and m -HfO2 nanocrystals,” Journal of Physical Chemistry C, vol. 116, no. 49, pp. 25888–25897, 2012. View at Publisher · View at Google Scholar · View at Scopus
  33. T. J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, J. V. Badding, and J. O. Sofo, “Transport coefficients from first-principles calculations,” Physical Review B, vol. 68, no. 12, 2003. View at Publisher · View at Google Scholar
  34. G. K. H. Madsen, “Automated search for new thermoelectric materials: The case of LiZnSb,” Journal of the American Chemical Society, vol. 128, no. 37, pp. 12140–12146, 2006. View at Publisher · View at Google Scholar · View at Scopus
  35. P. B. Allen, W. E. Pickett, and H. Krakauer, “Anisotropic normal-state transport properties predicted and analyzed for high-Tc oxide superconductors,” Physical Review B, vol. 37, no. 13, pp. 7482–7490, 1988. View at Publisher · View at Google Scholar · View at Scopus