On compensation in Si-doped AlN

Harris, Joshua S.; Baker, Jonathon N.; Gaddy, Benjamin E.; Bryan, Isaac; Bryan, Zachary; Mirrielees, Kelsey J.; Reddy, Pramod; Collazo, Ramón; Sitar, Zlatko; Irving, Douglas L.

doi:10.1063/1.5022794

Title: On compensation in Si-doped AlN

Journal Article · 09 April 2018 · Applied Physics Letters

DOI: https://doi.org/10.1063/1.5022794 · OSTI ID:1540172

Harris, Joshua S. ^[1]; Baker, Jonathon N. ^[2];

^[2]; Bryan, Isaac ^[2]; Bryan, Zachary ^[2]; Mirrielees, Kelsey J. ^[2];

^[3]; Collazo, Ramón ^[2]; Sitar, Zlatko ^[2]; Irving, Douglas L. ^[2]

North Carolina State Univ., Raleigh, NC (United States). Dept. of Materials Science and Engineering; DOE/OSTI
North Carolina State Univ., Raleigh, NC (United States). Dept. of Materials Science and Engineering
Adroit Materials, Inc., Cary, NC (United States)

Controllable n-type doping over wide ranges of carrier concentrations in AlN, or Al-rich AlGaN, is critical to realizing next-generation applications in high-power electronics and deep UV light sources. Silicon is not a hydrogenic donor in AlN as it is in GaN; despite this, the carrier concentration should be controllable, albeit less efficiently, by increasing the donor concentration during growth. At low doping levels, an increase in the Si content leads to a commensurate increase in free electrons. Problematically, this trend does not persist to higher doping levels. In fact, a further increase in the Si concentration leads to a decrease in free electron concentration; this is commonly referred to as the compensation knee. While the nature of this decrease has been attributed to a variety of compensating defects, the mechanism and identity of the predominant defects associated with the knee have not been conclusively determined. Density functional theory calculations using hybrid exchange-correlation functionals have identified V_Al+nSi_Al complexes as central to mechanistically understanding compensation in the high Si limit in AlN, while secondary impurities and vacancies tend to dominate compensation in the low Si limit. The formation energies and optical signatures of these defects in AlN are calculated and utilized in a grand canonical charge balance solver to identify carrier concentrations as a function of Si content. The results were found to qualitatively reproduce the experimentally observed compensation knee. Furthermore, these calculations predict a shift in the optical emissions present in the high and low doping limits, which is confirmed with detailed photoluminescence measurements.

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Research Organization:: Adroit Materials, Cary, NC (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: SC0011883

OSTI ID:: 1540172

Journal Information:: Applied Physics Letters, Journal Name: Applied Physics Letters Journal Issue: 15 Vol. 112; ISSN 0003-6951

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

References (40)

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
Progress on n-type doping of AlGaN alloys on AlN single crystal substrates for UV optoelectronic applications Collazo, Ramón; Mita, Seiji; Xie, Jinqiao physica status solidi (c), Vol. 8, Issue 7-8 https://doi.org/10.1002/pssc.201000964	journal	May 2011
AlGaN devices and growth of device structures Jones, K. A.; Chow, T. P.; Wraback, M. Journal of Materials Science, Vol. 50, Issue 9 https://doi.org/10.1007/s10853-015-8878-3	journal	February 2015
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
Properties of Si donors and persistent photoconductivity in AlGaN Polyakov, A. Y.; Smirnov, N. B.; Govorkov, A. V. Solid-State Electronics, Vol. 42, Issue 4 https://doi.org/10.1016/S0038-1101(97)00277-3	journal	April 1998
High-resolution X-ray luminescence extension imaging Ou, Xiangyu; Qin, Xian; Huang, Bolong Nature, Vol. 590, Issue 7846 https://doi.org/10.1038/s41586-021-03251-6	journal	February 2021
Activation energies of Si donors in GaN Götz, W.; Johnson, N. M.; Chen, C. Applied Physics Letters, Vol. 68, Issue 22 https://doi.org/10.1063/1.115805	journal	May 1996
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
Intentional control of n -type conduction for Si-doped AlN and AlXGa1−XN (0.42⩽x<1) Taniyasu, Yoshitaka; Kasu, Makoto; Kobayashi, Naoki Applied Physics Letters, Vol. 81, Issue 7 https://doi.org/10.1063/1.1499738	journal	August 2002
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
Intrinsic compensation of silicon-doped AlGaN Wagener, M. C.; James, G. R.; Omnès, F. Applied Physics Letters, Vol. 83, Issue 20 https://doi.org/10.1063/1.1628396	journal	November 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
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
Vacancy-oxygen complexes and their optical properties in AlN epitaxial films studied by positron annihilation Uedono, A.; Ishibashi, S.; Keller, S. Journal of Applied Physics, Vol. 105, Issue 5 https://doi.org/10.1063/1.3079333	journal	March 2009
Surface preparation and homoepitaxial deposition of AlN on (0001)-oriented AlN substrates by metalorganic chemical vapor deposition Rice, A.; Collazo, R.; Tweedie, J. Journal of Applied Physics, Vol. 108, Issue 4 https://doi.org/10.1063/1.3467522	journal	August 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
Native cation vacancies in Si-doped AlGaN studied by monoenergetic positron beams Uedono, A.; Tenjinbayashi, K.; Tsutsui, T. Journal of Applied Physics, Vol. 111, Issue 1 https://doi.org/10.1063/1.3675270	journal	January 2012
On the origin of the 265 nm absorption band in AlN bulk crystals Collazo, Ramón; Xie, Jinqiao; Gaddy, Benjamin E. Applied Physics Letters, Vol. 100, Issue 19 https://doi.org/10.1063/1.4717623	journal	May 2012
Lasing and longitudinal cavity modes in photo-pumped deep ultraviolet AlGaN heterostructures Xie, Jinqiao; Mita, Seiji; Bryan, Zachary Applied Physics Letters, Vol. 102, Issue 17 https://doi.org/10.1063/1.4803689	journal	April 2013
Impacts of Si-doping and resultant cation vacancy formation on the luminescence dynamics for the near-band-edge emission of Al _0.6 Ga _0.4 N films grown on AlN templates by metalorganic vapor phase epitaxy Chichibu, S. F.; Miyake, H.; Ishikawa, Y. Journal of Applied Physics, Vol. 113, Issue 21 https://doi.org/10.1063/1.4807906	journal	June 2013
Vacancy compensation and related donor-acceptor pair recombination in bulk AlN Gaddy, Benjamin E.; Bryan, Zachary; Bryan, Isaac Applied Physics Letters, Vol. 103, Issue 16 https://doi.org/10.1063/1.4824731	journal	October 2013
Highly conductive n-Al _x Ga ₁₋ _x N layers with aluminum mole fractions above 80% Mehnke, Frank; Wernicke, Tim; Pingel, Harald Applied Physics Letters, Vol. 103, Issue 21 https://doi.org/10.1063/1.4833247	journal	November 2013
The role of the carbon-silicon complex in eliminating deep ultraviolet absorption in AlN Gaddy, Benjamin E.; Bryan, Zachary; Bryan, Isaac Applied Physics Letters, Vol. 104, Issue 20 https://doi.org/10.1063/1.4878657	journal	May 2014
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
Fermi level control of compensating point defects during metalorganic chemical vapor deposition growth of Si-doped AlGaN Bryan, Zachary; Bryan, Isaac; Gaddy, Benjamin E. Applied Physics Letters, Vol. 105, Issue 22 https://doi.org/10.1063/1.4903058	journal	December 2014
Defect mechanisms of coloration in Fe-doped SrTiO ₃ from first principles Baker, Jonathon N.; Bowes, Preston C.; Long, Daniel M. Applied Physics Letters, Vol. 110, Issue 12 https://doi.org/10.1063/1.4978861	journal	March 2017
Influence of impurities on the high temperature conductivity of SrTiO ₃ Bowes, Preston C.; Baker, Jonathon N.; Harris, Joshua S. Applied Physics Letters, Vol. 112, Issue 2 https://doi.org/10.1063/1.5000363	journal	January 2018
Doping and compensation in Al-rich AlGaN grown on single crystal AlN and sapphire by MOCVD Bryan, Isaac; Bryan, Zachary; Washiyama, Shun Applied Physics Letters, Vol. 112, Issue 6 https://doi.org/10.1063/1.5011984	journal	February 2018
Lattice Vibration Spectra of Aluminum Nitride Collins, A. T.; Lightowlers, E. C.; Dean, P. J. Physical Review, Vol. 158, Issue 3, p. 833-838 https://doi.org/10.1103/PhysRev.158.833	journal	June 1967
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium Kresse, G.; Hafner, J. Physical Review B, Vol. 49, Issue 20, p. 14251-14269 https://doi.org/10.1103/PhysRevB.49.14251	journal	May 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
DX -behavior of Si in AlN Zeisel, R.; Bayerl, M. W.; Goennenwein, S. T. B. Physical Review B, Vol. 61, Issue 24 https://doi.org/10.1103/PhysRevB.61.R16283	journal	June 2000
Theoretical investigation of native defects, impurities, and complexes in aluminum nitride Stampfl, C.; Van de Walle, C. G. Physical Review B, Vol. 65, Issue 15 https://doi.org/10.1103/PhysRevB.65.155212	journal	April 2002
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
Electrostatics-based finite-size corrections for first-principles point defect calculations Kumagai, Yu; Oba, Fumiyasu Physical Review B, Vol. 89, Issue 19 https://doi.org/10.1103/PhysRevB.89.195205	journal	May 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
High Output Power from 260 nm Pseudomorphic Ultraviolet Light-Emitting Diodes with Improved Thermal Performance Grandusky, James R.; Gibb, Shawn R.; Mendrick, Mark C. Applied Physics Express, Vol. 4, Issue 8 https://doi.org/10.1143/APEX.4.082101	journal	July 2011
Growth of High-Quality Si-Doped AlGaN by Low-Pressure Metalorganic Vapor Phase Epitaxy Shimahara, Yuki; Miyake, Hideto; Hiramatsu, Kazumasa Japanese Journal of Applied Physics, Vol. 50, Issue 9 https://doi.org/10.1143/jjap.50.095502	journal	September 2011
Growth of High-Quality Si-Doped AlGaN by Low-Pressure Metalorganic Vapor Phase Epitaxy Shimahara, Yuki; Miyake, Hideto; Hiramatsu, Kazumasa Japanese Journal of Applied Physics, Vol. 50, Issue 9R https://doi.org/10.7567/JJAP.50.095502	journal	September 2011

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Carbon pair defects in aluminum nitride Gamov, I.; Hartmann, C.; Wollweber, J. Journal of Applied Physics, Vol. 126, Issue 21 https://doi.org/10.1063/1.5123049	journal	December 2019
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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
Survey of acceptor dopants in SrTiO ₃ : Factors limiting room temperature hole concentration Bowes, Preston C.; Baker, Jonathon N.; Irving, Douglas L. Journal of the American Ceramic Society, Vol. 103, Issue 2 https://doi.org/10.1111/jace.16784	journal	September 2019

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