- Physical Review Journals
All JournalsPhysics Magazine

Physical Review Research

Reuse & Permissions

It is not necessary to obtain permission to reuse this article or its components as it is available under the terms of the Creative Commons Attribution 4.0 International license. This license permits unrestricted use, distribution, and reproduction in any medium, provided attribution to the author(s) and the published article's title, journal citation, and DOI are maintained. Please note that some figures may have been included with permission from other third parties. It is your responsibility to obtain the proper permission from the rights holder directly for these figures.

Export citation

Export citation

Choose format for download:

Download Citation
  • Letter
  • Open Access

Assessing the potential of perfect screw dislocations in SiC for solid-state quantum technologies

Daniel Barragan-Yani and Ludger Wirtz

  • Physics and Materials Science Research Unit, University of Luxembourg, 162a Avenue de la Faïncerie, L-1511 Luxembourg, Luxembourg

PDF

Phys. Rev. Research 6, L022055 – Published 7 June, 2024

DOI: https://doi.org/10.1103/PhysRevResearch.6.L022055

Abstract

Although point defects in solids can be used as qubits, it remains challenging to position them in a deterministic array. By means of advanced ab initio calculations we show that perfect screw dislocations in 3C-SiC could be used to overcome this limitation. In addition, we show that such dislocations can change the spin configuration of a point defect located inside its core, without changing the localized nature of its defect states. Our findings represent a technological leap as they show that dislocations can be used as active building blocks in future defect-based quantum computers.

View figure in article

Physics Subject Headings (PhySH)

Article Text

Supplemental Material

References (75)

  1. M. A. Nielsen and I. L. Chuang, Quantum Computation and Quantum Information: 10th Anniversary Edition (Cambridge University Press, Cambridge, 2010).
  2. T. D. Ladd, F. Jelezko, R. Laflamme, Y. Nakamura, C. Monroe, and J. L. O'Brien, Quantum computers, Nature (London) 464, 45 (2010).
  3. F. Flamini, N. Spagnolo, and F. Sciarrino, Photonic quantum information processing: A review, Rep. Prog. Phys. 82, 016001 (2019).
  4. S. Slussarenko and G. J. Pryde, Photonic quantum information processing: A concise review, Appl. Phys. Rev. 6, 041303 (2019).
  5. H. Häffner, C. F. Roos, and R. Blatt, Quantum computing with trapped ions, Phys. Rep. 469, 155 (2008).
  6. C. D. Bruzewicz, J. Chiaverini, R. McConnell, and J. M. Sage, Trapped-ion quantum computing: Progress and challenges, Appl. Phys. Rev. 6, 021314 (2019).
  7. A. Gruber, A. Dräbenstedt, C. Tietz, L. Fleury, J. Wrachtrup, and C. von Borczyskowski, Scanning confocal optical microscopy and magnetic resonance on single defect centers, Science 276, 2012 (1997).
  8. G. Balasubramanian, P. Neumann, D. Twitchen, M. Markham, R. Kolesov, N. Mizuochi, J. Isoya, J. Achard, J. Beck, J. Tissler, V. Jacques, P. R. Hemmer, F. Jelezko, and J. Wrachtrup, Ultralong spin coherence time in isotopically engineered diamond, Nat. Mater. 8, 383 (2009).
  9. M. W. Doherty, N. B. Manson, P. Delaney, F. Jelezko, J. Wrachtrup, and L. C. L. Hollenberg, The nitrogen-vacancy colour centre in diamond, Phys. Rep. 528, 1 (2013).
  10. G. Zhang, Y. Cheng, J.-P. Chou, and A. Gali, Material platforms for defect qubits and single-photon emitters, Appl. Phys. Rev. 7, 031308 (2020).
  11. A. Chatterjee, P. Stevenson, S. De Franceschi, A. Morello, N. P. de Leon, and F. Kuemmeth, Semiconductor qubits in practice, Nat. Rev. Phys. 3, 157 (2021).
  12. G. Wolfowicz, F. J. Heremans, C. P. Anderson, S. Kanai, H. Seo, A. Gali, G. Galli, and D. D. Awschalom, Quantum guidelines for solid-state spin defects, Nat. Rev. Mater. 6, 906 (2021).
  13. W. F. Koehl, H. Seo, G. Galli, and D. D. Awschalom, Designing defect spins for wafer-scale quantum technologies, MRS Bull. 40, 1146 (2015).
  14. M. Atatüre, D. Englund, N. Vamivakas, S.-Y. Lee, and J. Wrachtrup, Material platforms for spin-based photonic quantum technologies, Nat. Rev. Mater. 3, 38 (2018).
  15. T. Schröder, M. E. Trusheim, M. Walsh, L. Li, J. Zheng, M. Schukraft, A. Sipahigil, R. E. Evans, D. D. Sukachev, C. T. Nguyen, J. L. Pacheco, R. M. Camacho, E. S. Bielejec, M. D. Lukin, and D. Englund, Scalable focused ion beam creation of nearly lifetime-limited single quantum emitters in diamond nanostructures, Nat. Commun. 8, 15376 (2017).
  16. J. Wang, Y. Zhou, X. Zhang, F. Liu, Y. Li, K. Li, Z. Liu, G. Wang, and W. Gao, Efficient generation of an array of single silicon-vacancy defects in silicon carbide, Phys. Rev. Appl. 7, 064021 (2017).
  17. Y. Zhou, Z. Mu, G. Adamo, S. Bauerdick, A. Rudzinski, I. Aharonovich, and W. bo Gao, Direct writing of single germanium vacancy center arrays in diamond, New J. Phys. 20, 125004 (2018).
  18. Y.-C. Chen, B. Griffiths, L. Weng, S. S. Nicley, S. N. Ishmael, Y. Lekhai, S. Johnson, C. J. Stephen, B. L. Green, G. W. Morley, M. E. Newton, M. J. Booth, P. S. Salter, and J. M. Smith, Laser writing of individual nitrogen-vacancy defects in diamond with near-unity yield, Optica 6, 662 (2019).
  19. J. M. Smith, S. A. Meynell, A. C. Bleszynski Jayich, and J. Meijer, Colour centre generation in diamond for quantum technologies, Nanophotonics 8, 1889 (2019).
  20. S. Castelletto and A. Boretti, Silicon carbide color centers for quantum applications, J. Phys.: Photonics 2, 022001 (2020).
  21. S. Kumar, A. Kaczmarczyk, and B. D. Gerardot, Strain-induced spatial and spectral isolation of quantum emitters in mono- and bilayer WSe2, Nano Lett. 15, 7567 (2015).
  22. A. Branny, S. Kumar, R. Proux, and B. D. Gerardot, Deterministic strain-induced arrays of quantum emitters in a two-dimensional semiconductor, Nat. Commun. 8, 15053 (2017).
  23. J. R. Weber, W. F. Koehl, J. B. Varley, A. Janotti, B. B. Buckley, C. G. Van de Walle, and D. D. Awschalom, Quantum computing with defects, Proc. Natl. Acad. Sci. USA 107, 8513 (2010).
  24. P. C. E. Stamp and A. Gaita-Ariño, Spin-based quantum computers made by chemistry: Hows and whys, J. Mater. Chem. 19, 1718 (2009).
  25. L. C. Bassett, A. Alkauskas, A. L. Exarhos, and K.-M. C. Fu, Quantum defects by design, Nanophotonics 8, 1867 (2019).
  26. M. Kaviani, P. Deák, B. Aradi, T. Frauenheim, J.-P. Chou, and A. Gali, Proper surface termination for luminescent near-surface NV centers in diamond, Nano Lett. 14, 4772 (2014).
  27. J.-P. Chou and A. Gali, Nitrogen-vacancy diamond sensor: novel diamond surfaces from ab initio simulations, MRS Commun. 7, 551 (2017).
  28. J.-P. Chou, A. Retzker, and A. Gali, Nitrogen-terminated diamond (111) surface for room-temperature quantum sensing and simulation, Nano Lett. 17, 2294 (2017).
  29. A. Stacey, N. Dontschuk, J.-P. Chou, D. A. Broadway, A. K. Schenk, M. J. Sear, J.-P. Tetienne, A. Hoffman, S. Prawer, C. I. Pakes, A. Tadich, N. P. de Leon, A. Gali, and L. C. L. Hollenberg, Evidence for primal sp2 defects at the diamond surface: Candidates for electron trapping and noise sources, Adv. Mater. Inter. 6, 1801449 (2019).
  30. S. Sangtawesin, B. L. Dwyer, S. Srinivasan, J. J. Allred, L. V. H. Rodgers, K. De Greve, A. Stacey, N. Dontschuk, K. M. O'Donnell, D. Hu, D. A. Evans, C. Jaye, D. A. Fischer, M. L. Markham, D. J. Twitchen, H. Park, M. D. Lukin, and N. P. de Leon, Origins of diamond surface noise probed by correlating single-spin measurements with surface spectroscopy, Phys. Rev. X 9, 031052 (2019).
  31. S. Li, J.-P. Chou, J. Wei, M. Sun, A. Hu, and A. Gali, Oxygenated (113) diamond surface for nitrogen-vacancy quantum sensors with preferential alignment and long coherence time from first principles, Carbon 145, 273 (2019).
  32. W. Shen, S. Shen, S. Liu, H. Li, Z. Gan, and Q. Zhang, Monolayer cubic boron nitride terminated diamond (111) surfaces for quantum sensing and electron emission applications, ACS Appl. Mater. Interfaces 12, 33336 (2020).
  33. W. Körner, D. F. Urban, and C. Elsässer, Influence of extended defects on the formation energy, hyperfine structure, and zero-field splitting of NV centers in diamond, Phys. Rev. B 103, 085305 (2021).
  34. W. Körner, R. Ghassemizadeh, D. F. Urban, and C. Elsässer, Influence of (N,H)-terminated surfaces on stability, hyperfine structure, and zero-field splitting of NV centers in diamond, Phys. Rev. B 105, 085305 (2022).
  35. R. Löfgren, S. Öberg, and J. A. Larsson, The diamond NV-center transition energies in the vicinity of an intrinsic stacking fault, AIP Adv. 12, 035009 (2022).
  36. B. L. Dwyer, L. V. H. Rodgers, E. K. Urbach, D. Bluvstein, S. Sangtawesin, H. Zhou, Y. Nassab, M. Fitzpatrick, Z. Yuan, K. De Greve, E. L. Peterson, H. Knowles, T. Sumarac, J.-P. Chou, A. Gali, V. V. Dobrovitski, M. D. Lukin, and N. P. de Leon, Probing spin dynamics on diamond surfaces using a single quantum sensor, PRX Quantum 3, 040328 (2022).
  37. V. Ivády, J. Davidsson, N. Delegan, A. L. Falk, P. V. Klimov, S. J. Whiteley, S. O. Hruszkewycz, M. V. Holt, F. J. Heremans, N. T. Son, D. D. Awschalom, I. A. Abrikosov, and A. Gali, Stabilization of point-defect spin qubits by quantum wells, Nat. Commun. 10, 5607 (2019).
  38. A. Stukowski, Visualization and analysis of atomistic simulation data with ovito–the open visualization tool, Modell. Simul. Mater. Sci. Eng. 18, 015012 (2010).
  39. D. B. Holt and B. G. Yacobi, Extended Defects in Semiconductors: Electronic Properties, Device Effects and Structures (Cambridge University Press, Cambridge, 2007).
  40. D. Hull and D. J. Bacon, Introduction to Dislocations, Materials science and technology (Elsevier Science, Oxford, 2011).
  41. W. Cai, W. D. Nix, and M. R. Society, Imperfections in Crystalline Solids, MRS-Cambridge Materials Fundamentals (Cambridge University Press, Cambridge, 2016).
  42. P. M. Anderson, J. P. Hirth, and J. Lothe, Theory of Dislocations (Cambridge University Press, Cambridge, 2017).
  43. R. Ghassemizadeh, W. Körner, D. F. Urban, and C. Elsässer, Stability and electronic structure of NV centers at dislocation cores in diamond, Phys. Rev. B 106, 174111 (2022).
  44. M. Reiche, M. Kittler, D. Buca, A. Hähnel, Q.-T. Zhao, S. Mantl, and U. Gösele, Dislocation-based Si-nanodevices, Jpn. J. Appl. Phys. 49, 04DJ02 (2010).
  45. M. Reiche, M. Kittler, W. Erfurth, E. Pippel, K. Sklarek, H. Blumtritt, A. Haehnel, and H. Uebensee, On the electronic properties of a single dislocation, J. Appl. Phys. 115, 194303 (2014).
  46. S. Kondo, T. Mitsuma, N. Shibata, and Y. Ikuhara, Direct observation of individual dislocation interaction processes with grain boundaries, Sci. Adv. 2, e1501926 (2016).
  47. H. Bishara, H. Tsybenko, S. Nandy, Q. K. Muhammad, T. Frömling, X. Fang, J. P. Best, and G. Dehm, Dislocation-enhanced electrical conductivity in rutile TiO2 accessed by room-temperature nanoindentation, Scr. Mater. 212, 114543 (2022).
  48. L. Pizzagalli, P. Beauchamp, and J. Rabier, Stability of undissociated screw dislocations in zinc-blende covalent materials from first-principle simulations, Europhys. Lett. 72, 410 (2005).
  49. J.-L. Demenet, M. Amer, C. Tromas, D. Eyidi, and J. Rabier, Dislocations in 4H- and 3C-SiC single crystals in the brittle regime, Phys. Status Solidi C 10, 64 (2013).
  50. L. Pizzagalli, Stability and mobility of screw dislocations in 4h, 2H and 3C silicon carbide, Acta Mater. 78, 236 (2014).
  51. D. J. Christle, P. V. Klimov, C. F. de las Casas, K. Szász, V. Ivády, V. Jokubavicius, J. Ul Hassan, M. Syväjärvi, W. F. Koehl, T. Ohshima, N. T. Son, E. Janzén, Á. Gali, and D. D. Awschalom, Isolated spin qubits in SiC with a high-fidelity infrared spin-to-photon interface, Phys. Rev. X 7, 021046 (2017).
  52. N. T. Son, C. P. Anderson, A. Bourassa, K. C. Miao, C. Babin, M. Widmann, M. Niethammer, J. Ul Hassan, N. Morioka, I. G. Ivanov, F. Kaiser, J. Wrachtrup, and D. D. Awschalom, Developing silicon carbide for quantum spintronics, Appl. Phys. Lett. 116, 190501 (2020).
  53. S. Wang, Lattice Engineering: Technology and Applications (Pan Stanford, Singapore, 2012).
  54. V. Bulatov and W. Cai, Computer Simulations of Dislocations, OSMM (OUP Oxford, Oxford, 2006).
  55. D. Rodney, L. Ventelon, E. Clouet, L. Pizzagalli, and F. Willaime, Ab initio modeling of dislocation core properties in metals and semiconductors, Acta Mater. 124, 633 (2017).
  56. E. Clouet, Ab initio models of dislocations, in Handbook of Materials Modeling: Methods: Theory and Modeling, edited by W. Andreoni and S. Yip (Springer International Publishing, Cham, Switzerland, 2020), pp. 1503–1524.
  57. E. Clouet, Babel package. Available online at URL http://emmanuel.clouet.free.fr/Programs/Babel/.
  58. See Supplemental Material at http://link.aps.org/supplemental/10.1103/PhysRevResearch.6.L022055 for details about the used supercells containing the dislocation dipoles, the charge transfer between the DV and the dislocation, examples of configurations of the DV located near the screw dislocation but outside its core, and the coordination analysis of the dislocated supercell.
  59. G. Kresse and J. Furthmüller, Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B 54, 11169 (1996).
  60. Z. Li and R. C. Bradt, Thermal expansion of the cubic (3C) polytype of SiC, J. Mater. Sci. 21, 4366 (1986).
  61. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  62. J. Heyd, G. E. Scuseria, and M. Ernzerhof, Hybrid functionals based on a screened coulomb potential, J. Chem. Phys. 118, 8207 (2003).
  63. J. Heyd, G. E. Scuseria, and M. Ernzerhof, Erratum: “hybrid functionals based on a screened coulomb potential” [j. chem. phys. 118, 8207 (2003)], J. Chem. Phys. 124, 219906 (2006).
  64. C. Freysoldt, B. Grabowski, T. Hickel, J. Neugebauer, G. Kresse, A. Janotti, and C. G. Van de Walle, First-principles calculations for point defects in solids, Rev. Mod. Phys. 86, 253 (2014).
  65. H.-P. Komsa, T. T. Rantala, and A. Pasquarello, Finite-size supercell correction schemes for charged defect calculations, Phys. Rev. B 86, 045112 (2012).
  66. C. Freysoldt, J. Neugebauer, and C. G. Van de Walle, Fully ab initio finite-size corrections for charged-defect supercell calculations, Phys. Rev. Lett. 102, 016402 (2009).
  67. K. Momma and F. Izumi, VESTA3 for three-dimensional visualization of crystal, volumetric and morphology data, J. Appl. Crystallogr 44, 1272 (2011).
  68. L. Gordon, A. Janotti, and C. G. Van de Walle, Defects as qubits in 3C- and 4H-SiC, Phys. Rev. B 92, 045208 (2015).
  69. P. A. Schultz, R. M. Van Ginhoven, and A. H. Edwards, Theoretical study of intrinsic defects in cubic silicon carbide 3C-SiC, Phys. Rev. B 103, 195202 (2021).
  70. S. M. Lee, M. A. Belkhir, X. Y. Zhu, Y. H. Lee, Y. G. Hwang, and T. Frauenheim, Electronic structures of GaN edge dislocations, Phys. Rev. B 61, 16033 (2000).
  71. D. Barragan-Yani and K. Albe, Atomic and electronic structure of perfect dislocations in the solar absorber materials CuInSe2 and CuGaSe2 studied by first-principles calculations, Phys. Rev. B 95, 115203 (2017).
  72. U. Aschauer and N. A. Spaldin, Interplay between strain, defect charge state, and functionality in complex oxides, Appl. Phys. Lett. 109, 031901 (2016).
  73. E. Simsek Sanli, D. Barragan-Yani, Q. M. Ramasse, K. Albe, R. Mainz, D. Abou-Ras, A. Weber, H.-J. Kleebe, and P. A. van Aken, Point defect segregation and its role in the detrimental nature of Frank partials in Cu(In,Ga) Se2 thin-film absorbers, Phys. Rev. B 95, 195209 (2017).
  74. A. Csóré, N. Mukesh, G. Károlyházy, D. Beke, and A. Gali, Photoluminescence spectrum of divacancy in porous and nanocrystalline cubic silicon carbide, J. Appl. Phys. 131, 071102 (2022).
  75. W. Gao, F. H. da Jornada, M. Del Ben, J. Deslippe, S. G. Louie, and J. R. Chelikowsky, Quasiparticle energies and optical excitations of 3C-SiC divacancy from GW and GW plus bethe-salpeter equation calculations, Phys. Rev. Mater. 6, 036201 (2022).

Outline

Information

Phys. Rev. Research 6, L022055– Published 7 June, 2024
  • Received 6 June 2023
  • Accepted 9 May 2024
Crossmark - Check for updates button
Creative Commons Logo

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.

Published by the American Physical Society

Sign In to Your Journals Account

Filter

Filter

Article Lookup

Enter a citation