Spin qubit properties of the boron-vacancy/carbon defect in the two-dimensional hexagonal boron nitride

Stolbov, Sergey; Alcántara Ortigoza, Marisol

doi:10.1088/1361-648X/ae0555

Spin qubit properties of the boron-vacancy/carbon defect in the two-dimensional hexagonal boron nitride

Journal Article · Fri Sep 19 00:00:00 EDT 2025 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648X/ae0555· OSTI ID:3013612

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University of Central Florida, Orlando, FL (United States)
Tuskegee University, AL (United States)

Spin qubit defects in two-dimensional materials have a number of advantages over those in three-dimensional hosts including simpler technologies for defect creation and control, as well as qubit accessibility. In this work, we select the V_BC_B defect in the hexagonal boron nitride (hBN) as a possible optically controllable spin qubit and explain its triplet ground state and neutrality. In this defect a boron vacancy is combined with a carbon dopant substituting the closest boron atom to the vacancy. Our density-functional-theory calculations confirmed that the system has dynamically stable spin triplet and singlet ground states. As revealed from our linear response GW calculations, the spin-sensitive electronic states are localized around the three undercoordinated N atoms and make local peaks in the density of electronic states within the bandgap. Using the triplet and singlet ground state energies, as well as the energies of the optically excited states, obtained from solution to the Bethe–Salpeter equation, we construct the spin-polarization cycle, which is found to be favorable for the spin qubit initialization. The calculated zero-field splitting parameters ensure that the splitting energy between the spin projections in the triplet ground state is comparable to that of the known spin qubits. We thus propose the V_BC_B defect in hBN as a promising spin qubit.

View Accepted Manuscript (DOE)

Research Organization:: Tuskegee University, AL (United States); University of Central Florida, Orlando, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0024487

OSTI ID:: 3013612

Alternate ID(s):: OSTI ID: 2588409

Report Number(s):: JPCM C-mono-hBN--2025

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 38 Vol. 37; ISSN 0953-8984; ISSN 1361-648X

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (23)

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
The nitrogen-vacancy colour centre in diamond Doherty, Marcus W.; Manson, Neil B.; Delaney, Paul Physics Reports, Vol. 528, Issue 1 https://doi.org/10.1016/j.physrep.2013.02.001	journal	July 2013
Far-UV spectroscopy of mono- and multilayer hexagonal boron nitrides Chou, Sheng-Lung; Lin, Meng-Yeh; Huang, Tzu-Ping Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol. 270 https://doi.org/10.1016/j.saa.2021.120849	journal	April 2022
The hBN Defects Database: A Theoretical Compilation of Color Centers in Hexagonal Boron Nitride Cholsuk, Chanaprom; Zand, Ashkan; Çakan, Aslı The Journal of Physical Chemistry C, Vol. 128, Issue 30 https://doi.org/10.1021/acs.jpcc.4c03404	journal	July 2024
Room temperature coherent control of defect spin qubits in silicon carbide Koehl, William F.; Buckley, Bob B.; Heremans, F. Joseph Nature, Vol. 479, Issue 7371 https://doi.org/10.1038/nature10562	journal	November 2011
Coherent control of single spins in silicon carbide at room temperature Widmann, Matthias; Lee, Sang-Yun; Rendler, Torsten Nature Materials, Vol. 14, Issue 2 https://doi.org/10.1038/nmat4145	journal	December 2014
Quantum emission from hexagonal boron nitride monolayers Tran, Toan Trong; Bray, Kerem; Ford, Michael J. Nature Nanotechnology, Vol. 11, Issue 1 https://doi.org/10.1038/nnano.2015.242	journal	October 2015
Excited-state spin-resonance spectroscopy of V$${}_{{{{{{{{\rm{B}}}}}}}}}^{-}$$ defect centers in hexagonal boron nitride Mathur, Nikhil; Mukherjee, Arunabh; Gao, Xingyu Nature Communications, Vol. 13, Issue 1 https://doi.org/10.1038/s41467-022-30772-z	journal	June 2022
Ab initio theory of the negatively charged boron vacancy qubit in hexagonal boron nitride Ivády, Viktor; Barcza, Gergely; Thiering, Gergő npj Computational Materials, Vol. 6, Issue 1 https://doi.org/10.1038/s41524-020-0305-x	journal	April 2020
Symmetric carbon tetramers forming spin qubits in hexagonal boron nitride Benedek, Zsolt; Babar, Rohit; Ganyecz, Ádám npj Computational Materials, Vol. 9, Issue 1 https://doi.org/10.1038/s41524-023-01135-z	journal	October 2023
Low-symmetry vacancy-related spin qubit in hexagonal boron nitride Babar, Rohit; Barcza, Gergely; Pershin, Anton npj Computational Materials, Vol. 10, Issue 1 https://doi.org/10.1038/s41524-024-01361-z	journal	August 2024
Identifying carbon as the source of visible single-photon emission from hexagonal boron nitride Mendelson, Noah; Chugh, Dipankar; Reimers, Jeffrey R. Nature Materials, Vol. 20, Issue 3 https://doi.org/10.1038/s41563-020-00850-y	journal	November 2020
Initialization and read-out of intrinsic spin defects in a van der Waals crystal at room temperature Gottscholl, Andreas; Kianinia, Mehran; Soltamov, Victor Nature Materials, Vol. 19, Issue 5 https://doi.org/10.1038/s41563-020-0619-6	journal	February 2020
Quantum sensing and imaging with spin defects in hexagonal boron nitride Vaidya, Sumukh; Gao, Xingyu; Dikshit, Saakshi Advances in Physics: X, Vol. 8, Issue 1 https://doi.org/10.1080/23746149.2023.2206049	journal	April 2023
Photoluminescence, photophysics, and photochemistry of the V B − defect in hexagonal boron nitride Reimers, Jeffrey R.; Shen, Jun; Kianinia, Mehran Physical Review B, Vol. 102, Issue 14 https://doi.org/10.1103/PhysRevB.102.144105	journal	October 2020
Thermodynamic stability and optical properties of C-doping-induced defects in hexagonal boron nitride as potential single-photon emitters Alcántara Ortigoza, Marisol; Stolbov, Sergey Physical Review B, Vol. 105, Issue 16 https://doi.org/10.1103/PhysRevB.105.165306	journal	April 2022
Aluminum vacancy/sulfur complex in wurtzite AlN as an optically controllable spin qubit Stolbov, Sergey; Alcántara Ortigoza, Marisol Physical Review B, Vol. 109, Issue 24 https://doi.org/10.1103/PhysRevB.109.L241108	journal	June 2024
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Accurate Quasiparticle Spectra from Self-Consistent GW Calculations with Vertex Corrections Shishkin, M.; Marsman, M.; Kresse, G. Physical Review Letters, Vol. 99, Issue 24 https://doi.org/10.1103/PhysRevLett.99.246403	journal	December 2007
Electronic excitations: density-functional versus many-body Green’s-function approaches Onida, Giovanni; Reining, Lucia; Rubio, Angel Reviews of Modern Physics, Vol. 74, Issue 2 https://doi.org/10.1103/RevModPhys.74.601	journal	June 2002
Deep-UV hexagonal boron nitride (hBN)/BAlN distributed Bragg reflectors fabricated by RF-sputtering Li, Qiang; Zhang, Qifan; Bai, Yunhe Optical Materials Express, Vol. 11, Issue 1 https://doi.org/10.1364/OME.414330	journal	December 2020
Ab initio theory of the nitrogen-vacancy center in diamond Gali, Ádám Nanophotonics, Vol. 8, Issue 11 https://doi.org/10.1515/nanoph-2019-0154	journal	September 2019

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