Why nitrogen cannot lead to p-type conductivity in ZnO

Lyons, John L.; Janotti, Anderson; Walle, Chris G. Van de

doi:10.1063/1.3274043

Cited by 376 publications

(263 citation statements)

References 34 publications

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“…[5][6][7][8][9][10][11][12][13] Among them, nitrogen has been considered as a promising p-type dopant of ZnO because of its similar ionic radius to oxygen. 14 Although nitrogen incorporation in ZnO has been intensively investigated experimentally and theoretically, the progress along this direction is slow, and nitrogen doping mechanisms and modes [15][16][17][18][19] are still controversial.…”

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confidence: 99%

Nitrogen deep accepters in ZnO nanowires induced by ammonia plasma

Huang

Guo

et al. 2011

Applied Physics Letters

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Nitrogen doping in ZnO nanowires was achieved through ammonia plasma treatment followed by thermal annealing. The strong dependence of the red light emission from the nanowires excited by 2.4 eV on the nitrogen concentration, suggests that the red light emission originates from nitrogen related defects. The mechanism responsible for the red light emission is in good agreement with the deep-acceptor model of nitrogen defects, clarifying that nitrogen atoms caused deep accepters in ZnO nanowires. Based on this model, the enhanced green emission from defects in nitrogen-doped samples (excited by 325 nm line) can be well explained by the increase of the concentration of activated oxygen vacancies resulting from the compensation of nitrogen deep acceptors.

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confidence: 99%

Nitrogen deep accepters in ZnO nanowires induced by ammonia plasma

Huang

Guo

et al. 2011

Applied Physics Letters

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“…We rst tested the applicability of ZnO lms doped (compensated) with nitrogen applying the NH 4 OH precursor. Nitrogen acts as a p-type dopant in ZnO (with high ionization energy of about 1.3 eV [29]), e ectively compensating the free electron concentration [28]. Figure 1 shows that nitrogen is built-in uniformly into the host material.…”

Section: Resultsmentioning

confidence: 99%

Schottky Junctions Based on the ALD-ZnO Thin Films for Electronic Applications

et al. 2011

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The ZnO-based Schottky diodes revealing a high recti cation ratio may be used in many electronic devices. This paper demonstrates several approaches to obtain a ZnO-based Schottky junction with a high recti cation ratio. The authors tested several methods such as: post-growth annealing of the ZnO layer, acceptor (nitrogen) doping, as well as the ZnO surface coating with a properly chosen dielectric material. The in uence of these approaches on the diode's recti cation ratio together with modeling based on the di erential approach and thermionic emission theory are presented.

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“…This value can be directly compared to the value of 1.3 eV obtained in Ref. [10] using the HSE hybrid functional and the value of 1.6 eV obtained in Ref. [12] obtained with the generalized Koopman's formalism, for the same sized system.…”

Section: Charge Transition Levels and Discussionmentioning

confidence: 99%

“…Meanwhile early computational results based on conventional density functional methods (LDA, GGA) predicted the charge transition level to occur at (0/ − 1) ≈ 0.4 eV above the valence band edge 9 . However, subsequent reproducibility of the experiments has proven to be challenging, and more recent computational results based on hybrid functional DFT 10,11 , a generalized Koopman's framework 12 , and a comprehensive DFT study using different exchange-correlation functionals 13 suggest instead a deep nature but with (0/−) reported in a wide range 1.0 -2.1 eV above the VBM. Recent experiments based on photoluminescence spectroscopy find the N acceptor level to lie 1.4 eV above the VBM 2,14,15 .…”

Section: Introductionmentioning

confidence: 99%

Fixed-node diffusion Monte Carlo description of nitrogen defects in zinc oxide

Wagner

Ertekin

2017

Phys. Rev. B

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Using fixed-node diffusion Monte Carlo (FN-DMC), we evaluate the formation energies and charge transition levels of substitutional nitrogen defects in the wide band gap semiconductor zinc oxide. The use of a direct-solution, many-body approach inherently secures a good description of electronelectron interactions, achieving high accuracy without adjustable parameters. According to FN-DMC nitrogen is a deep acceptor with a charge transition level 1.0(3) eV above the valence band maximum when 72 atom supercells are used. This result falls on the lower end of typically reported hybrid density functional results for the same sized supercells, which range from 1.0 -1.8 eV. Further, residual finite size effects due to charged defect image interactions in the 72 atom supercells are estimated by supercell extrapolation within hybrid density functional theory. When the finite size correction is included, we obtain a deep acceptor at 1.6(3) eV. This result is in good agreement with recent experimental measurements. We also analyze the local compressibility of charge according to FN-DMC and common density functionals, and find that the use of hybrid functionals obtain compressibilities in better agreement with the many-body theory. Our work illustrates the application of the FN-DMC method to a challenging point defect problem, demonstrating that uncertainties and approximations can be well-controlled.

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Why nitrogen cannot lead to p-type conductivity in ZnO

Cited by 376 publications

References 34 publications

Nitrogen deep accepters in ZnO nanowires induced by ammonia plasma

Nitrogen deep accepters in ZnO nanowires induced by ammonia plasma

Schottky Junctions Based on the ALD-ZnO Thin Films for Electronic Applications

Fixed-node diffusion Monte Carlo description of nitrogen defects in zinc oxide

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