- Physical Review Journals
All JournalsPhysics Magazine

Physical Review B

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
  • Open Access

Impact of graphene encapsulation on thermodynamics of quantum emitters in hexagonal boron nitride

M. K. Prasad

J. P. Goss*

J. D. Mar†

  • School of Mathematics, Statistics and Physics, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom and Joint Quantum Centre (JQC) Durham-Newcastle, United Kingdom

  • School of Mathematics, Statistics and Physics, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom

  • School of Mathematics, Statistics and Physics, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom; Joint Quantum Centre (JQC) Durham-Newcastle, United Kingdom; and Department of Electrical, Computer, and Biomedical Engineering, Toronto Metropolitan University, Toronto, Ontario M5B 2K3, Canada

  • *Contact author: jonathan.goss@ncl.ac.uk
  • †Contact author: jdmar@torontomu.ca
PDF

Phys. Rev. B 112, 115301 – Published 2 September, 2025

DOI: https://doi.org/10.1103/k155-1t97

Abstract

Color centers in hexagonal boron nitride (hBN) have gained significant interest as single-photon emitters and spin qubits for applications in a wide range of quantum technologies. As the integration of these solid-state quantum emitters into electronic devices necessitates electrical control, it is essential to gain a deeper understanding of the mechanisms for charge control of these defect color centers in hBN/graphene heterostructures. In this article, we show that screening due to the encapsulation of hBN by graphene modifies the electrical levels of hBN, leading to charge transfer. Furthermore, we show that the charged defects have low-energy barriers for defect reorientation which can be overcome by moderate gate voltages. This study shows that accurate modeling of the charge state of the defect is necessary to be able to electrically control defects.

View figure in article

Physics Subject Headings (PhySH)

Article Text

References (38)

  1. T. T. Tran, K. Bray, M. J. Ford, M. Toth, and I. Aharonovich, Quantum emission from hexagonal boron nitride monolayers, Nat. Nanotechnol. 11, 37 (2016).
  2. M. Grzeszczyk, K. Vaklinova, K. Watanabe, T. Taniguchi, K. S. Novoselov, and M. Koperski, Electroluminescence from pure resonant states in hBN-based vertical tunneling junctions, Light: Sci. Appl. 13, 155 (2024).
  3. P. U. Asshoff, J. L. Sambricio, S. Slizovskiy, A. P. Rooney, T. Taniguchi, K. Watanabe, S. J. Haigh, V. Fal'ko, I. V. Grigorieva, and I. J. Vera-Marun, Magnetoresistance in Co-hBN-NiFe tunnel junctions enhanced by resonant tunneling through single defects in ultrathin hBN barriers, Nano Lett. 18, 6954 (2018).
  4. M. K. Prasad, M. P. Taverne, C.-C. Huang, J. D. Mar, and Y.-L. D. Ho, Hexagonal boron nitride based photonic quantum technologies, Materials 17, 4122 (2024).
  5. G. Noh, D. Choi, J. H. Kim, D. G. Im, Y. H. Kim, H. Seo, and J. Lee, Stark tuning of single-photon emitters in hexagonal boron nitride, Nano Lett. 18, 4710 (2018).
  6. Z. Q. Xu, N. Mendelson, J. A. Scott, C. Li, I. H. Abidi, H. Liu, Z. Luo, I. Aharonovich, and M. Toth, Charge and energy transfer of quantum emitters in 2D heterostructures, 2D Mater. 7, 031001 (2020).
  7. J. C. Stewart, Y. Fan, J. S. Danial, A. Goetz, A. S. Prasad, O. J. Burton, J. A. Alexander-Webber, S. F. Lee, S. M. Skoff, V. Babenko, and S. Hofmann, Quantum emitter localization in layer-engineered hexagonal boron nitride, ACS Nano 15, 13591 (2021).
  8. M. Yu, D. Yim, H. Seo, and J. Lee, Electrical charge control of h-BN single photon sources, 2D Mater. 9, 035020 (2022).
  9. A. Scavuzzo, S. Mangel, J. H. Park, S. Lee, D. L. Duong, C. Strelow, A. Mews, M. Burghard, and K. Kern, Electrically tunable quantum emitters in an ultrathin graphene-hexagonal boron nitride van der Waals heterostructure, Appl. Phys. Lett. 114, 062104 (2019).
  10. D. Wang and R. Sundararaman, Substrate effects on charged defects in two-dimensional materials, Phys. Rev. Mater. 3, 083803 (2019).
  11. D. Wang and R. Sundararaman, Layer dependence of defect charge transition levels in two-dimensional materials, Phys. Rev. B 101, 054103 (2020).
  12. M. K. Prasad, O. A. Al-Ani, J. P. Goss, and J. D. Mar, Charge transfer due to defects in hexagonal boron nitride/graphene heterostructures: An ab initio study, Phys. Rev. Mater. 7, 094003 (2023).
  13. M. G. Sensoy, D. Vinichenko, W. Chen, C. M. Friend, and E. Kaxiras, Strain effects on the behavior of isolated and paired sulfur vacancy defects in monolayer MoS2, Phys. Rev. B 95, 014106 (2017).
  14. U. Aschauer and N. A. Spaldin, Interplay between strain, defect charge state, and functionality in complex oxides, Appl. Phys. Lett. 109, 031901 (2016).
  15. C. Deger, S. Tan, K. Houk, Y. Yang, and I. Yavuz, Lattice strain suppresses point defect formation in halide perovskites, Nano Res. 15, 5746 (2022).
  16. R. Jones and P. Briddon, “Chapter 6 the ab initio cluster method and the dynamics of defects in semiconductors,” in Identification of Defects in Semiconductors, Semiconductors and Semimetals, edited by M. Stavola (Elsevier, 1998), Vol. 51, pp. 287–349.
  17. J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865 (1996).
  18. C. Hartwigsen, S. Goedecker, and J. Hutter, Relativistic separable dual-space Gaussian pseudopotentials from H to Rn, Phys. Rev. B 58, 3641 (1998).
  19. J. P. Goss, M. J. Shaw, and P. R. Briddon, Marker-method calculations for electrical levels using Gaussian-orbital basis sets, in Theory of Defects in Semiconductors, Topics in Applied Physics, edited by D. A. Drabold and S. K. Estreicher (Springer, Berlin/Heidelberg, 2007), Vol. 104, pp. 69–94.
  20. H. J. Monkhorst and J. D. Pack, Special points for Brillouin-zone integrations, Phys. Rev. B 13, 5188 (1976).
  21. L. Cai, X. Fan, H. Su, M. Lv, and B. Xu, First principles calculation of the lattice constants of hexagonal and cubic boron nitride to 3000 K and 30 Gpa, Ferroelectrics 566, 136 (2020).
  22. B. Xu, M. Lv, X. Fan, W. Zhang, Y. Xu, and T. Zhai, Lattice parameters of hexagonal and cubic boron nitrides at high temperature and high pressure, Integr. Ferroelectr. 162, 85 (2015).
  23. A. Janotti, S.-H. Wei, and D. J. Singh, First-principles study of the stability of BN and C, Phys. Rev. B 64, 174107 (2001).
  24. M. Topsakal, E. Aktürk, and S. Ciraci, First-principles study of two- and one-dimensional honeycomb structures of boron nitride, Phys. Rev. B 79, 115442 (2009).
  25. J. Wang, F. Ma, and M. Sun, Graphene, hexagonal boron nitride, and their heterostructures: Properties and applications, RSC Advances 7, 16801 (2017).
  26. S. Grimme, Density functional theory with London dispersion corrections, Wiley Interdiscip. Rev. Comput. Mol. Sci. 1, 211 (2011).
  27. H.-P. Komsa, N. Berseneva, A. V. Krasheninnikov, and R. M. Nieminen, Charged point defects in the flatland: Accurate formation energy calculations in two-dimensional materials, Phys. Rev. X 4, 031044 (2014).
  28. H.-P. Komsa, N. Berseneva, A. V. Krasheninnikov, and R. M. Nieminen, Erratum: Charged point defects in the flatland: Accurate formation energy calculations in two-dimensional materials [Phys. Rev. X 4, 031044 (2014)], Phys. Rev. X 8, 039902(E) (2018).
  29. G. Henkelman, B. P. Uberuaga, and H. Jónsson, A climbing image nudged elastic band method for finding saddle points and minimum energy paths, J. Chem. Phys. 113, 9901 (2000).
  30. A. Sajid and K. S. Thygesen, VNCB defect as source of single photon emission from hexagonal boron nitride, 2D Mater. 7, 031007 (2020).
  31. N. Mendelson, D. Chugh, J. R. Reimers, T. S. Cheng, A. Gottscholl, H. Long, C. J. Mellor, A. Zettl, V. Dyakonov, P. H. Beton, S. V. Novikov, C. Jagadish, H. H. Tan, M. J. Ford, M. Toth, C. Bradac, and I. Aharonovich, Identifying carbon as the source of visible single-photon emission from hexagonal boron nitride, Nat. Mater. 20, 321 (2021).
  32. S. A. Tawfik, S. Ali, M. Fronzi, M. Kianinia, T. T. Tran, C. Stampfl, I. Aharonovich, M. Toth, and M. J. Ford, First-principles investigation of quantum emission from hBN defects, Nanoscale 9, 13575 (2017).
  33. C. Linderälv, W. Wieczorek, and P. Erhart, Vibrational signatures for the identification of single-photon emitters in hexagonal boron nitride, Phys. Rev. B 103, 115421 (2021).
  34. G. Cheng, Y. Zhang, L. Yan, H. Huang, Q. Huang, Y. Song, Y. Chen, and Z. Tang, A paramagnetic neutral CBVN center in hexagonal boron nitride monolayer for spin qubit application, Comput. Mater. Sci. 129, 247 (2017).
  35. D. Ziegler, P. Gava, J. Güttinger, F. Molitor, L. Wirtz, M. Lazzeri, A. M. Saitta, A. Stemmer, F. Mauri, and C. Stampfer, Variations in the work function of doped single-and few-layer graphene assessed by Kelvin probe force microscopy and density functional theory, Phys. Rev. B 83, 235434 (2011).
  36. S. J. U. White, T. Yang, N. Dontschuk, C. Li, Z.-Q. Xu, M. Kianinia, A. Stacey, M. Toth, and I. Aharonovich, Electrical control of quantum emitters in a Van der Waals heterostructure, Light: Sci. Appl. 11, 186 (2022).
  37. D. S. Sholl and J. A. Steckel, Density Functional Theory: A Practical Introduction (John Wiley & Sons, 2022).
  38. M. K. Prasad, J. P. Goss, and J. D. Mar, Raw data for Figs. 4, 6, and 7 in the journal article: Impact of graphene encapsulation on thermodynamics of quantum emitters in hexagonal boron nitride (2025), 10.25405/data.ncl.29161769.v1.

Outline

Information

Phys. Rev. B 112, 115301– Published 2 September, 2025
  • Received 14 March 2025
  • Revised 26 June 2025
  • Accepted 30 July 2025
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