On the zinc nitride properties and the unintentional incorporation of oxygen

García-Núñez, C.; Pau, J. L.; Hernández, María Jesús; Cervera, M.; Ruiz, Elena María Villamor; Piqueras, J.

doi:10.1016/j.tsf.2011.09.046

Cited by 37 publications

(16 citation statements)

References 13 publications

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“…The reported carrier concentrations lie mostly in the range 10 18 -3.5 × 10 20 cm −3 [14][15][16][17]28,35,36], which correspond to band gaps of 1.0-1.9 eV, as shown in Fig. 3 FIG.…”

Section: B Carrier-induced Optical-gap Variationmentioning

confidence: 78%

“…There have been reports suggesting the use of Zn 3 N 2 as transparent conductors [18], channel layers for optoelectronic devices [19], negative electrodes in Li-ion batteries [20], and precursor films for p-type doped ZnO [21]. Thus far, Zn 3 N 2 samples have been synthesized using various techniques, such as pulsed-laser deposition [22,23], molecular beam epitaxy [15,16,24], chemical vapor deposition [16,25], electrochemical processes [26], sputtering [17,[27][28][29][30], and ammonolysis reactions [31][32][33]. However, synthesis of high-quality Zn 3 N 2 samples, especially single crystals, is still challenging, presumably due to its nearly zero formation enthalpy [34], and hence its basic properties are not yet well understood.…”

Section: Introductionmentioning

confidence: 99%

“…The most controversial but technologically important physical property of Zn 3 N 2 is the band gap. The reported band gaps of as-grown Zn 3 N 2 range from 0.85 to 3.2 eV [14][15][16]26,[28][29][30][31]33,35,36]. Indeed, experimental gaps of some other nitride semiconductors notoriously scatter as well.…”

Section: Introductionmentioning

confidence: 99%

“…Likewise, the BM effect has been considered as the most likely cause for the wide variety of reported gaps for Zn 3 N 2 , although the variation range is much larger than those of other nitrides. Another suggested possibility includes oxygen impurities leading to a larger ionicity, which may cause wider band gaps [28,36]. Besides, most Zn 3 N 2 samples have been found to be unintentionally n type with a carrier concentration of 10 18 -10 20 cm −3 .…”

Section: Introductionmentioning

confidence: 99%

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Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles

et al. 2017

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The zinc nitride Zn 3 N 2 is composed of inexpensive and earth-abundant Zn and N elements and shows high electron mobility exceeding 100 cm 2 V −1 s −1 . Although various technological applications of Zn 3 N 2 have been suggested so far, the synthesis of high-quality Zn 3 N 2 samples, especially single crystals, is still challenging, and therefore its basic properties are not yet well understood. Indeed, the reported band gaps of as-grown Zn 3 N 2 widely scatter from 0.85 to 3.2 eV. In this study, we investigate the large gap variation of Zn 3 N 2 in terms of the Burstein-Moss (BM) effect and point-defect energetics using first-principles calculations. First, we discuss the relation between electron carrier concentration and optical gaps based on the electronic structure obtained using the Heyd-Scuseria-Ernzerhof hybrid functional. The calculated fundamental band gap is 0.84 eV in a direct-type band structure. Second, thermodynamic stability of Zn 3 N 2 is assessed using the ideal-gas model in conjunction with the rigid-rotor model for gas phases and firstprinciples phonon calculations for solid phases. Third, carrier generation and compensation by native point defects and unintentionally introduced oxygen and hydrogen impurities are discussed. The results suggest that a significant BM shift occurs mainly due to oxygen substitutions on nitrogen sites and hydrogen interstitials. However, gaps larger than 2.0 eV would not be due to the BM shift because of the Fermi-level pinning caused by acceptorlike zinc vacancies and hydrogen-on-zinc impurities. Furthermore, we discuss details of peculiar defects such as a nitrogen-on-zinc antisite with azidelike atomic and electronic structures.

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“…The reported carrier concentrations lie mostly in the range 10 18 -3.5 × 10 20 cm −3 [14][15][16][17]28,35,36], which correspond to band gaps of 1.0-1.9 eV, as shown in Fig. 3 FIG.…”

Section: B Carrier-induced Optical-gap Variationmentioning

confidence: 78%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles

et al. 2017

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“…The fabrication of a reliable p-type ZnO is still an unresolved issue; there have been different attempts of doping ZnO with different group V elements. A relatively stable way of fabricating p-type ZnO could be to replace nitrogen with oxygen in Zn 3 N 2 [12, 13]. Zinc nitride can be used for deposition of thin transparent, conducting films of p-type ZnO which have excellent applications in light-emitting diodes, laser diodes, and cheap solar cells [9, 13, 14].…”

Section: Introductionmentioning

confidence: 99%

XPS Depth Profile Analysis of Zn3N2 Thin Films Grown at Different N2/Ar Gas Flow Rates by RF Magnetron Sputtering

Haider

2017

Nanoscale Res Lett

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Zinc nitride thin films were grown on fused silica substrates at 300 °C by radio frequency magnetron sputtering. Films were grown at different N2/Ar flow rate ratios of 0.20, 0.40, 0.60, 0.80, and 1.0. All the samples have grain-like surface morphology with an average surface roughness ranging from 4 to 5 nm and an average grain size ranging from 13 to16 nm. Zn3N2 samples grown at lower N2/Ar ratio are polycrystalline with secondary phases of ZnO present, whereas at higher N2/Ar ratio, no ZnO phases were found. Highly aligned films were achieved at N2/Ar ratio of 0.60. Hall effect measurements reveal that films are n-type semiconductors, and the highest carrier concentration and Hall mobility was achieved for the films grown at N2/Ar ratio of 0.60. X-ray photoelectron study was performed to confirm the formation of Zn–N bonds and to study the presence of different species in the film. Depth profile XPS analyses of the films reveal that there is less nitrogen in the bulk of the film compared to the nitrogen on the surface of the film whereas more oxygen is present in the bulk of the films possibly occupying the nitrogen vacancies.

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Effect of Oxygen on Ammonothermal Synthesis: Example of Na₂[Zn(NH₂)₄] ⋅ (NH₃)_x and Na₂[Zn(NH₂)₄] ⋅ (H₂O)_x

et al. 2021

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Polycrystallinepowder and single crystals of Na 2 [Zn(NH 2 ) 4 ] • (NH 3 ) 0.24 and Na 2 [Zn(NH 2 ) 4 ] • (H 2 O) 0.37 were obtained under ammonobasic conditions at 823 K and 200 MPa. Upon substituting the constituent ammonia by water, the space group (C2/c) and crystal structure remain generally unchanged. Nevertheless, the presence of water during the ammonothermal synthesis has a fundamental impact on the transport direction, changing from exothermic for the pure ammonia system to an endothermic material transport for the hydrate formation under essentially the same experimental conditions. That indicates that even a small amount of oxygen can have a fundamental influence on the solubility and its temperature dependence of dissolved species during ammonobasic synthesis. Chemical analysis, Raman spectroscopy and thermal analysis consistently support the composition assignment. Solid-state NMR measurements back up the exchange of exclusively ammonia by water, rather than introduction of hydroxide ions. A minor enhancement of the thermal stability of the hydrate compared to the ammoniate is observed.

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On the zinc nitride properties and the unintentional incorporation of oxygen

Cited by 37 publications

References 13 publications

Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles

Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles

XPS Depth Profile Analysis of Zn3N2 Thin Films Grown at Different N2/Ar Gas Flow Rates by RF Magnetron Sputtering

Effect of Oxygen on Ammonothermal Synthesis: Example of Na₂[Zn(NH₂)₄] ⋅ (NH₃)_x and Na₂[Zn(NH₂)₄] ⋅ (H₂O)_x

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On the zinc nitride properties and the unintentional incorporation of oxygen

Cited by 37 publications

References 13 publications

Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles

Carrier-Induced Band-Gap Variation and Point Defects in Zn3N2 from First Principles

XPS Depth Profile Analysis of Zn3N2 Thin Films Grown at Different N2/Ar Gas Flow Rates by RF Magnetron Sputtering

Effect of Oxygen on Ammonothermal Synthesis: Example of Na2[Zn(NH2)4] ⋅ (NH3)x and Na2[Zn(NH2)4] ⋅ (H2O)x

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Effect of Oxygen on Ammonothermal Synthesis: Example of Na₂[Zn(NH₂)₄] ⋅ (NH₃)_x and Na₂[Zn(NH₂)₄] ⋅ (H₂O)_x