Transition-Metal-Related Quantum Emitters in Wurtzite AlN and GaN

Czelej, Kamil; Lambert, M. Rey; Turiansky, Mark E.; Koshevarnikov, Aleksei; Mu, Sai; Van de Walle, Chris G.

doi:10.1021/acsnano.4c07184

Title: Transition-Metal-Related Quantum Emitters in Wurtzite AlN and GaN

Journal Article · 12 October 2024 · ACS Nano

DOI: https://doi.org/10.1021/acsnano.4c07184 · OSTI ID:2466275

^[1]; Lambert, M. Rey ^[2];

^[3]; Koshevarnikov, Aleksei ^[4];

^[5];

^[3]

Faculty of Chemical and Process Engineering, Warsaw University of Technology, Ludwika Warynskiego 1, Warsaw 00-645, Poland, Institute of Theoretical Physics, Faculty of Physics, University of Warsaw, Warsaw 02-093, Poland
Department of Physics, University of California, Santa Barbara, California 93106-9530, United States
Materials Department, University of California, Santa Barbara, California 93106-5050, United States
Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, Warsaw 01-224, Poland
SmartState Center for Experimental Nanoscale Physics, Department of Physics and Astronomy, University of South Carolina, Columbia, South Carolina 29208, United States

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Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0012704

OSTI ID:: 2466275

Journal Information:: ACS Nano, Journal Name: ACS Nano; ISSN 1936-0851

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

References (65)

Electrostatic interactions between charged defects in supercells Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G. physica status solidi (b), Vol. 248, Issue 5 https://doi.org/10.1002/pssb.201046289	journal	December 2010
Software update: the ORCA program system, version 4.0: Software update Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 8, Issue 1 https://doi.org/10.1002/wcms.1327	journal	July 2017
The ORCA program system: The ORCA program system Neese, Frank Wiley Interdisciplinary Reviews: Computational Molecular Science, Vol. 2, Issue 1 https://doi.org/10.1002/wcms.81	journal	June 2011
On the calculation of multiplet energies by the hartree-fock-slater method Ziegler, Tom; Rauk, Arvi; Baerends, Evert J. Theoretica Chimica Acta, Vol. 43, Issue 3 https://doi.org/10.1007/BF00551551	journal	January 1977
Crystal structure refinement of AlN and GaN Schulz, Heinz; Thiemann, K. H. Solid State Communications, Vol. 23, Issue 11 https://doi.org/10.1016/0038-1098(77)90959-0	journal	September 1977
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
Efficient, approximate and parallel Hartree–Fock and hybrid DFT calculations. A ‘chain-of-spheres’ algorithm for the Hartree–Fock exchange Neese, Frank; Wennmohs, Frank; Hansen, Andreas Chemical Physics, Vol. 356, Issue 1-3 https://doi.org/10.1016/j.chemphys.2008.10.036	journal	February 2009
Investigations of electron-paramagnetic-resonance parameters of trigonal (CrO4)4−, (MnO4)3− and (FeO4)2− clusters in Y2SiO4:Cr4+, Ba3(VO4)2:Mn5+ and K2CrO4:Fe6+ crystals Wen-Chen, Zheng; Xiao-Xuan, Wu; Qin, Zhou Chemical Physics Letters, Vol. 406, Issue 1-3 https://doi.org/10.1016/j.cplett.2005.02.112	journal	April 2005
Green coloring of GaN single crystals introduced by Cr impurity Zimmermann, F.; Gärtner, G.; Sträter, H. Journal of Luminescence, Vol. 207 https://doi.org/10.1016/j.jlumin.2018.11.044	journal	March 2019
Red-emitting manganese-doped aluminum nitride phosphor Cherepy, Nerine J.; Payne, Stephen A.; Harvey, Nicholas M. Optical Materials, Vol. 54 https://doi.org/10.1016/j.optmat.2016.02.008	journal	April 2016
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
Atomistic Origins of Various Luminescent Centers and n-Type Conductivity in GaN: Exploring the Point Defects Induced by Cr, Mn, and O through an Ab Initio Thermodynamic Approach Czelej, Kamil; Mansoor, Mubashir; Sarsil, Mehmet Ali Chemistry of Materials, Vol. 36, Issue 13 https://doi.org/10.1021/acs.chemmater.4c00178	journal	June 2024
Graphene–Iron(II) Phthalocyanine Hybrid Systems for Scalable Molecular Spintronics Zemła, Marcin Roland; Czelej, Kamil; Majewski, Jacek A. The Journal of Physical Chemistry C, Vol. 124, Issue 50 https://doi.org/10.1021/acs.jpcc.0c06949	journal	December 2020
Unveiling the Zero-Phonon Line of the Boron Vacancy Center by Cavity-Enhanced Emission Qian, Chenjiang; Villafañe, Viviana; Schalk, Martin Nano Letters, Vol. 22, Issue 13 https://doi.org/10.1021/acs.nanolett.2c00739	journal	June 2022
Color and electronic structure of manganese(V) and manganese(VI) in tetrahedral oxo coordination. A spectroscopic investigation Lachwa, Herbert; Reinen, Dirk Inorganic Chemistry, Vol. 28, Issue 6 https://doi.org/10.1021/ic00305a011	journal	March 1989
First principles calculation of spin-related quantities for point defect qubit research Ivády, Viktor; Abrikosov, Igor A.; Gali, Adam npj Computational Materials, Vol. 4, Issue 1 https://doi.org/10.1038/s41524-018-0132-5	journal	December 2018
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
Coherent control and high-fidelity readout of chromium ions in commercial silicon carbide Diler, Berk; Whiteley, Samuel J.; Anderson, Christopher P. npj Quantum Information, Vol. 6, Issue 1 https://doi.org/10.1038/s41534-020-0247-7	journal	January 2020
Quantum technologies with optically interfaced solid-state spins Awschalom, David D.; Hanson, Ronald; Wrachtrup, Jörg Nature Photonics, Vol. 12, Issue 9 https://doi.org/10.1038/s41566-018-0232-2	journal	August 2018
Quantum guidelines for solid-state spin defects Wolfowicz, Gary; Heremans, F. Joseph; Anderson, Christopher P. Nature Reviews Materials https://doi.org/10.1038/s41578-021-00306-y	journal	April 2021
Magnetic properties and energy-mapping analysis Xiang, Hongjun; Lee, Changhoon; Koo, Hyun-Joo Dalton Trans., Vol. 42, Issue 4 https://doi.org/10.1039/C2DT31662E	journal	January 2013
Photoluminescence of residual transition metal impurities in GaN Baur, J.; Kaufmann, U.; Kunzer, M. Applied Physics Letters, Vol. 67, Issue 8 https://doi.org/10.1063/1.114987	journal	August 1995
Introduction of n -electron valence states for multireference perturbation theory Angeli, C.; Cimiraglia, R.; Evangelisti, S. The Journal of Chemical Physics, Vol. 114, Issue 23 https://doi.org/10.1063/1.1361246	journal	June 2001
Hybrid functionals based on a screened Coulomb potential Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 118, Issue 18 https://doi.org/10.1063/1.1564060	journal	May 2003
Band parameters for nitrogen-containing semiconductors Vurgaftman, I.; Meyer, J. R. Journal of Applied Physics, Vol. 94, Issue 6 https://doi.org/10.1063/1.1600519	journal	September 2003
First-principles calculations for defects and impurities: Applications to III-nitrides Van de Walle, Chris G.; Neugebauer, Jörg Journal of Applied Physics, Vol. 95, Issue 8 https://doi.org/10.1063/1.1682673	journal	April 2004
Optical investigation of electronic states of Mn4+ ions in p-type GaN Han, B.; Wessels, B. W.; Ulmer, M. P. Applied Physics Letters, Vol. 86, Issue 4 https://doi.org/10.1063/1.1853525	journal	January 2005
Erratum: “Hybrid functionals based on a screened Coulomb potential” [J. Chem. Phys. 118, 8207 (2003)] Heyd, Jochen; Scuseria, Gustavo E.; Ernzerhof, Matthias The Journal of Chemical Physics, Vol. 124, Issue 21 https://doi.org/10.1063/1.2204597	journal	June 2006
Carbon dimer defect as a source of the 4.1 eV luminescence in hexagonal boron nitride Mackoit-Sinkevičienė, M.; Maciaszek, M.; Van de Walle, C. G. Applied Physics Letters, Vol. 115, Issue 21 https://doi.org/10.1063/1.5124153	journal	November 2019
Rational design of efficient defect-based quantum emitters Turiansky, Mark E.; Parto, Kamyar; Moody, Galan APL Photonics, Vol. 9, Issue 6 https://doi.org/10.1063/5.0203366	journal	June 2024
Quantum computing with defects Weber, J. R.; Koehl, W. F.; Varley, J. B. Proceedings of the National Academy of Sciences, Vol. 107, Issue 19 https://doi.org/10.1073/pnas.1003052107	journal	April 2010
First-principles theory of the luminescence lineshape for the triplet transition in diamond NV centres Alkauskas, Audrius; Buckley, Bob B.; Awschalom, David D. New Journal of Physics, Vol. 16, Issue 7 https://doi.org/10.1088/1367-2630/16/7/073026	journal	July 2014
Theory of light absorption and non-radiative transitions in F-centres Huang, Kun; Rhys, Avril Proceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, Vol. 204, Issue 1078, p. 406-423 https://doi.org/10.1098/rspa.1950.0184	journal	December 1950
Local-density theory of multiplet structure von Barth, Ulf Physical Review A, Vol. 20, Issue 4 https://doi.org/10.1103/PhysRevA.20.1693	journal	October 1979
Spin thermometry and spin relaxation of optically detected Cr 3 + ions in ruby Al 2 O 3 Sewani, Vikas K.; Stöhr, Rainer J.; Kolesov, Roman Physical Review B, Vol. 102, Issue 10 https://doi.org/10.1103/PhysRevB.102.104114	journal	September 2020
Electronic structure and magneto-optical properties of silicon-nitrogen-vacancy complexes in diamond Zemła, Marcin Roland; Czelej, Kamil; Kamińska, Paulina Physical Review B, Vol. 102, Issue 11 https://doi.org/10.1103/PhysRevB.102.115102	journal	September 2020
Slow spin relaxation in single endohedral fullerene molecules Li, Jie; Gu, Lei; Wu, Ruqian Physical Review B, Vol. 104, Issue 22 https://doi.org/10.1103/PhysRevB.104.224431	journal	December 2021
Introduction of localized spin-state transitions in the optical absorption spectrum of Cr-doped GaN Mansouri, Masoud; Lewis, D. Kirk; Sharifzadeh, Sahar Physical Review B, Vol. 107, Issue 18 https://doi.org/10.1103/PhysRevB.107.184103	journal	May 2023
Theory of magnetic 3d transition metal dopants in gallium nitride Schultz, Peter A.; Edwards, Arthur H.; Van Ginhoven, Renee M. Physical Review B, Vol. 107, Issue 20 https://doi.org/10.1103/PhysRevB.107.205202	journal	May 2023
Scandium-based point defect in AlN for quantum information processing Czelej, Kamil; Turiansky, Mark E.; Mu, Sai Physical Review B, Vol. 110, Issue 12 https://doi.org/10.1103/PhysRevB.110.125116	journal	September 2024
Theoretical calculations of the spin-lattice coupling coefficients G 11 and G 44 for MgO: Ni 2 + crystals Wen-chen, Zheng Physical Review B, Vol. 40, Issue 10 https://doi.org/10.1103/PhysRevB.40.7292	journal	October 1989
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Transition metal defects in group-III nitrides: An ab initio calculation of hyperfine interactions and optical transitions Gerstmann, U.; Blumenau, A. T.; Overhof, H. Physical Review B, Vol. 63, Issue 7 https://doi.org/10.1103/PhysRevB.63.075204	journal	January 2001
Ab initio study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg Physical Review B, Vol. 76, Issue 2 https://doi.org/10.1103/PhysRevB.76.024309	journal	July 2007
First principles method for the calculation of zero-field splitting tensors in periodic systems Rayson, M. J.; Briddon, P. R. Physical Review B, Vol. 77, Issue 3 https://doi.org/10.1103/PhysRevB.77.035119	journal	January 2008
Vibrational modes and lattice distortion of a nitrogen-vacancy center in diamond from first-principles calculations Zhang, Jianhua; Wang, Cai-Zhuang; Zhu, Z. Z. Physical Review B, Vol. 84, Issue 3 https://doi.org/10.1103/PhysRevB.84.035211	journal	July 2011
Theoretical unification of hybrid-DFT and DFT + U methods for the treatment of localized orbitals Ivády, Viktor; Armiento, Rickard; Szász, Krisztián Physical Review B, Vol. 90, Issue 3 https://doi.org/10.1103/PhysRevB.90.035146	journal	July 2014
Defects in AlN as candidates for solid-state qubits Varley, J. B.; Janotti, A.; Van de Walle, C. G. Physical Review B, Vol. 93, Issue 16 https://doi.org/10.1103/PhysRevB.93.161201	journal	April 2016
Resonant optical spectroscopy and coherent control of C r 4 + spin ensembles in SiC and GaN Koehl, William F.; Diler, Berk; Whiteley, Samuel J. Physical Review B, Vol. 95, Issue 3 https://doi.org/10.1103/PhysRevB.95.035207	journal	January 2017
Fully Ab Initio Finite-Size Corrections for Charged-Defect Supercell Calculations Freysoldt, Christoph; Neugebauer, Jörg; Van de Walle, Chris G. Physical Review Letters, Vol. 102, Issue 1 https://doi.org/10.1103/PhysRevLett.102.016402	journal	January 2009
Electrically and Mechanically Tunable Electron Spins in Silicon Carbide Color Centers Falk, Abram L.; Klimov, Paul V.; Buckley, Bob B. Physical Review Letters, Vol. 112, Issue 18 https://doi.org/10.1103/PhysRevLett.112.187601	journal	May 2014
Strain Coupling of a Nitrogen-Vacancy Center Spin to a Diamond Mechanical Oscillator Teissier, J.; Barfuss, A.; Appel, P. Physical Review Letters, Vol. 113, Issue 2 https://doi.org/10.1103/PhysRevLett.113.020503	journal	July 2014
All-Optical Initialization, Readout, and Coherent Preparation of Single Silicon-Vacancy Spins in Diamond Rogers, Lachlan J.; Jahnke, Kay D.; Metsch, Mathias H. Physical Review Letters, Vol. 113, Issue 26 https://doi.org/10.1103/PhysRevLett.113.263602	journal	December 2014
Dangling Bonds in Hexagonal Boron Nitride as Single-Photon Emitters Turiansky, Mark E.; Alkauskas, Audrius; Bassett, Lee C. Physical Review Letters, Vol. 123, Issue 12 https://doi.org/10.1103/PhysRevLett.123.127401	journal	September 2019
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
Generalized Gradient Approximation Made Simple [Phys. Rev. Lett. 77, 3865 (1996)] Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 78, Issue 7 https://doi.org/10.1103/PhysRevLett.78.1396	journal	February 1997
Designing defect-based qubit candidates in wide-gap binary semiconductors for solid-state quantum technologies Seo, Hosung; Ma, He; Govoni, Marco Physical Review Materials, Vol. 1, Issue 7 https://doi.org/10.1103/PhysRevMaterials.1.075002	journal	December 2017
Influence of strain and chemical substitution on the magnetic anisotropy of antiferromagnetic Cr 2 O 3 : An ab-initio study Mu, Sai; Belashchenko, K. D. Physical Review Materials, Vol. 3, Issue 3 https://doi.org/10.1103/PhysRevMaterials.3.034405	journal	March 2019
First-principles study of transition metal dopants as spin qubits Shang, Longbing; Chen, Qiaoling; Jing, Weiguo Physical Review Materials, Vol. 6, Issue 8 https://doi.org/10.1103/PhysRevMaterials.6.086201	journal	August 2022
Isolated Spin Qubits in SiC with a High-Fidelity Infrared Spin-to-Photon Interface Christle, David J.; Klimov, Paul V.; de las Casas, Charles F. Physical Review X, Vol. 7, Issue 2 https://doi.org/10.1103/PhysRevX.7.021046	journal	June 2017
Dilute ferromagnetic semiconductors: Physics and spintronic structures Dietl, Tomasz; Ohno, Hideo Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.187	journal	March 2014
First-principles calculations for point defects in solids Freysoldt, Christoph; Grabowski, Blazej; Hickel, Tilmann Reviews of Modern Physics, Vol. 86, Issue 1 https://doi.org/10.1103/RevModPhys.86.253	journal	March 2014
Revised effective ionic radii and systematic studies of interatomic distances in halides and chalcogenides Shannon, R. D. Acta Crystallographica Section A, Vol. 32, Issue 5, p. 751-767 https://doi.org/10.1107/S0567739476001551	journal	September 1976
Electronic excitations of the charged nitrogen-vacancy center in diamond obtained using time-independent variational density functional calculations Ivanov, Aleksei V.; Schmerwitz, Yorick L. A.; Levi, Gianluca SciPost Physics, Vol. 15, Issue 1 https://doi.org/10.21468/SciPostPhys.15.1.009	journal	July 2023

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