Deep chalcogen donors and electron localization in aluminum nitride

Lyons, John L.; Varley, Joel B.

doi:10.1088/1361-648X/adcb10

Deep chalcogen donors and electron localization in aluminum nitride

Journal Article · Tue Apr 22 00:00:00 EDT 2025 · Journal of Physics. Condensed Matter

DOI:https://doi.org/10.1088/1361-648X/adcb10· OSTI ID:2560943

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Naval Research Lab. (NRL), Washington, DC (United States)
Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

We show with hybrid density functional theory calculations that chalcogen donors other than oxygen (i.e. S_N , Se_N , and Te_N ) give rise to deep donor states in aluminum nitride. These donors trap a localized electron in their neutral charge state, leading to deep (+/0 ) donor levels that are 0.45 eV or more from the conduction-band edge. As such, this behavior is distinct from the DX behavior leads to deep (+/−) levels which affects other donors such as O_N and Si_Al . We highlight how these results hint at the formation of small electron polarons in AlN, which are found to be unstable in the bulk, but metastable when bound to donor dopants like Si_Al and the chalocogens, with activation energies on the order of 0.2–0.3 eV. These results indicate that S, Se, and Te are not shallow donor dopants in aluminum nitride and identify origins of the experimentally observed ∼200–300 meV activation energies for dopant activation in donor-doped samples.

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Research Organization:: Lawrence Livermore National Laboratory (LLNL), Livermore, CA (United States)

Sponsoring Organization:: USDOE; USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE National Nuclear Security Administration (NNSA)

Grant/Contract Number:: AC52-07NA27344

OSTI ID:: 2560943

Alternate ID(s):: OSTI ID: 2553105
OSTI ID: 2571721

Report Number(s):: LLNL--JRNL-872326

Journal Information:: Journal of Physics. Condensed Matter, Journal Name: Journal of Physics. Condensed Matter Journal Issue: 20 Vol. 37; ISSN 0953-8984; ISSN 1361-648X

Publisher:: IOP PublishingCopyright Statement

Country of Publication:: United States

Language:: English

References (32)

Enhanced Laser Damage Threshold in Optically Addressable Light Valves via Aluminum Nitride Photoconductors Ghandiparsi, Soroush; Chatterjee, Bikram; Shen, Jimmy‐Xuan Advanced Materials Interfaces, Vol. 12, Issue 2 https://doi.org/10.1002/admi.202400639	journal	October 2024
Ultrawide-Bandgap Semiconductors: Research Opportunities and Challenges Tsao, J. Y.; Chowdhury, S.; Hollis, M. A. Advanced Electronic Materials, Vol. 4, Issue 1 https://doi.org/10.1002/aelm.201600501	journal	December 2017
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
Sulfur doping of AlN and AlGaN for improved n-type conductivity: Sulfur doping of AlN and AlGaN for improved n-type conductivity Gordon, Luke; Varley, Joel B.; Lyons, John L. physica status solidi (RRL) - Rapid Research Letters, Vol. 9, Issue 8 https://doi.org/10.1002/pssr.201510165	journal	July 2015
Hole Trapping at Acceptor Impurities and Alloying Elements in AlN Lyons, John L.; Van de Walle, Chris G. physica status solidi (RRL) – Rapid Research Letters, Vol. 15, Issue 8 https://doi.org/10.1002/pssr.202100218	journal	July 2021
Dopants and defects in ultra-wide bandgap semiconductors Lyons, John L.; Wickramaratne, Darshana; Janotti, Anderson Current Opinion in Solid State and Materials Science, Vol. 30 https://doi.org/10.1016/j.cossms.2024.101148	journal	June 2024
An aluminium nitride light-emitting diode with a wavelength of 210 nanometres Taniyasu, Yoshitaka; Kasu, Makoto; Makimoto, Toshiki Nature, Vol. 441, Issue 7091, p. 325-328 https://doi.org/10.1038/nature04760	journal	May 2006
Generation–recombination noise of DX centers in AlN:Si Goennenwein, S. T. B.; Zeisel, R.; Ambacher, O. Applied Physics Letters, Vol. 79, Issue 15 https://doi.org/10.1063/1.1405426	journal	October 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
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
Group-II acceptors in wurtzite AlN: A screened hybrid density functional study Szabó, Áron; Son, Ngyen Tien; Janzén, Erik Applied Physics Letters, Vol. 96, Issue 19 https://doi.org/10.1063/1.3429086	journal	May 2010
Shallow donor and DX states of Si in AlN Son, N. T.; Bickermann, M.; Janzén, E. Applied Physics Letters, Vol. 98, Issue 9 https://doi.org/10.1063/1.3559914	journal	February 2011
Bandgap in Al ₁₋ _x Sc _x N Deng, Ruopeng; Evans, Sarah R.; Gall, Daniel Applied Physics Letters, Vol. 102, Issue 11 https://doi.org/10.1063/1.4795784	journal	March 2013
Origins of optical absorption and emission lines in AlN Yan, Qimin; Janotti, Anderson; Scheffler, Matthias Applied Physics Letters, Vol. 105, Issue 11 https://doi.org/10.1063/1.4895786	journal	September 2014
On compensation in Si-doped AlN Harris, Joshua S.; Baker, Jonathon N.; Gaddy, Benjamin E. Applied Physics Letters, Vol. 112, Issue 15 https://doi.org/10.1063/1.5022794	journal	April 2018
Demonstration of near-ideal Schottky contacts to Si-doped AlN Quiñones, C. E.; Khachariya, D.; Bagheri, P. Applied Physics Letters, Vol. 123, Issue 17 https://doi.org/10.1063/5.0174524	journal	October 2023
Nonradiative quenching of EPR signals in germanium-doped AlGaN: Evidence for DX-center formation Forbus, Jason; Wickramaratne, Darshana; Lyons, John L. Applied Physics Letters, Vol. 126, Issue 4 https://doi.org/10.1063/5.0249701	journal	January 2025
Next generation electronics on the ultrawide-bandgap aluminum nitride platform Hickman, Austin Lee; Chaudhuri, Reet; Bader, Samuel James Semiconductor Science and Technology, Vol. 36, Issue 4 https://doi.org/10.1088/1361-6641/abe5fd	journal	March 2021
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
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
Stability of deep donor and acceptor centers in GaN, AlN, and BN Park, C. H.; Chadi, D. J. Physical Review B, Vol. 55, Issue 19 https://doi.org/10.1103/PhysRevB.55.12995	journal	May 1997
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
Effects of carbon on the electrical and optical properties of InN, GaN, and AlN Lyons, J. L.; Janotti, A.; Van de Walle, C. G. Physical Review B, Vol. 89, Issue 3 https://doi.org/10.1103/PhysRevB.89.035204	journal	January 2014
Hybrid functional calculations of D X centers in AlN and GaN Gordon, L.; Lyons, J. L.; Janotti, A. Physical Review B, Vol. 89, Issue 8 https://doi.org/10.1103/PhysRevB.89.085204	journal	February 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
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
Theory of the Atomic and Electronic Structure of DX Centers in GaAs and Al x Ga 1 − x As Alloys Chadi, D. J.; Chang, K. J. Physical Review Letters, Vol. 61, Issue 7 https://doi.org/10.1103/PhysRevLett.61.873	journal	August 1988
Metastability of Oxygen Donors in AlGaN McCluskey, M. D.; Johnson, N. M.; Van de Walle, C. G. Physical Review Letters, Vol. 80, Issue 18 https://doi.org/10.1103/PhysRevLett.80.4008	journal	May 1998
Oxygen and silicon point defects in Al 0.65 Ga 0.35 N Harris, Joshua S.; Gaddy, Benjamin E.; Collazo, Ramón Physical Review Materials, Vol. 3, Issue 5 https://doi.org/10.1103/PhysRevMaterials.3.054604	journal	May 2019
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
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data Momma, Koichi; Izumi, Fujio Journal of Applied Crystallography, Vol. 44, Issue 6 https://doi.org/10.1107/S0021889811038970	journal	October 2011

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