An ab initio computational study of pure Zn3N2 and its native point defects and dopants Cu, Ag and Au

Jiang, Nanke; Roehl, J.L.; Khare, S. V.; Georgiev, Daniel G.; Jayatissa, Ahalapitiya H.

doi:10.1016/j.tsf.2014.05.032

Cited by 29 publications

(14 citation statements)

References 56 publications

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“…The absolute nitrogen content increases with an increase in the plasma power and a decrease in the oxygen flow rates during growth, and the same trend is observed for the carrier concentration values, such that N-rich layers (with a composition close to Zn 3 N 2 ) contain free electrons at higher densities. Nitrogen vacancies (V N ) are generally known to act as shallow donors in nitrides 35 36 37 , and N-rich films are therefore expected to contain larger numbers of V N defects, resulting in relatively high free-carrier concentrations. On the other hand, the Hall mobility variations do not precisely match the anion compositions and the carrier concentration.…”

Section: Resultsmentioning

confidence: 99%

A study on the electron transport properties of ZnON semiconductors with respect to the relative anion content

Park

Kim

et al. 2016

Sci Rep

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High-mobility zinc oxynitride (ZnON) semiconductors were grown by RF sputtering using a Zn metal target in a plasma mixture of Ar, N2, and O2 gas. The RF power and the O2 to N2 gas flow rates were systematically adjusted to prepare a set of ZnON films with different relative anion contents. The carrier density was found to be greatly affected by the anion composition, while the electron mobility is determined by a fairly complex mechanism. First-principles calculations indicate that excess vacant nitrogen sites (VN) in N-rich ZnON disrupt the local electron conduction paths, which may be restored by having oxygen anions inserted therein. The latter are anticipated to enhance the electron mobility, and the exact process parameters that induce such a phenomenon can only be found experimentally. Contour plots of the Hall mobility and carrier density with respect to the RF power and O2 to N2 gas flow rate ratio indicate the existence of an optimum region where maximum electron mobility is obtained. Using ZnON films grown under the optimum conditions, the fabrication of high-performance devices with field-effect mobility values exceeding 120 cm2/Vs is demonstrated based on simple reactive RF sputtering methods.

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Section: Resultsmentioning

confidence: 99%

A study on the electron transport properties of ZnON semiconductors with respect to the relative anion content

Park

Kim

et al. 2016

Sci Rep

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“…Again, this tendency would be consistent with a main intrinsic donor associated to nitrogen vacancies or zinc interstitials, being common defects in nitride semiconductors and predicted to be also the most stable defects in Zn 3 N 2 . [64][65][66] . Furthermore, a simultaneous decrease of the electron mobility is observed, indicating an increased electron scattering at higher Zn fluxes.…”

Section: Electrical Properties Of Zn 3 Nmentioning

confidence: 99%

Epitaxial Zn3N2 thin films by molecular beam epitaxy: Structural, electrical, and optical properties

John

Khalfioui

Deparis

et al. 2021

Journal of Applied Physics

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Single-crystalline Zn 3 N 2 thin films have been grown on MgO (100) and YSZ (100) substrates by plasma-assisted molecular beam epitaxy. Depending on the growth conditions the film orientation can be tuned from (100) to (111). For each orientation, x-ray diffraction and reflection high-energy electron diffraction are used to determine the epitaxial relationships and to quantify the structural quality. Using high temperature x-ray diffraction, the Zn 3 N 2 linear thermal expansion coefficient is measured with an average of (1.5 ± 0.1) • 10 -5 K -1 in the range of 300 to 700 K. The Zn 3 N 2 films are found to be systematically n-type and degenerate, with carrier concentrations of 10 19 to 10 21 cm -3 and electron mobilities ranging from 4 to 388 cm 2 V -1 s -1 . Low-temperature Hall effect measurements show that ionized impurity scattering is the main mechanism limiting the mobility. The large carrier densities lead to measured optical band-gaps in the 1.05 eV to 1.37 eV range due to Moss-Burstein band filling, with an extrapolated value of 0.99 eV for the actual band-gap energy.

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“…However, density of states calculations for Zn 3 N 2 show no evidence for such a band alignment. [16][17][18] Furthermore, the red-shift is too significant to be exclusively caused by the thermal effect. Instead, we suggest that the observed shift with excitation power is related to inhomogeneities in the sample.…”

Section: 15mentioning

confidence: 99%

Temperature dependence of the band gap of zinc nitride observed in photoluminescence measurements

Trapalis

Farrer

Kennedy

et al. 2017

Applied Physics Letters

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We report the photoluminescence properties of DC sputtered zinc nitride thin films in the temperature range of 3.7–300 K. Zinc nitride samples grown at 150 °C exhibited a narrow photoluminescence band at 1.38 eV and a broad band at 0.90 eV, which were attributed to the recombination of free carriers with a bound state and deep-level defect states, respectively. The high-energy band followed the Varshni equation with temperature and became saturated at high excitation powers. These results indicate that the high-energy band originates from shallow defect states in a narrow bandgap. Furthermore, a red-shift of the observed features with increasing excitation power suggested the presence of inhomogeneities within the samples.

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An ab initio computational study of pure Zn3N2 and its native point defects and dopants Cu, Ag and Au

Cited by 29 publications

References 56 publications

A study on the electron transport properties of ZnON semiconductors with respect to the relative anion content

A study on the electron transport properties of ZnON semiconductors with respect to the relative anion content

Epitaxial Zn3N2 thin films by molecular beam epitaxy: Structural, electrical, and optical properties

Temperature dependence of the band gap of zinc nitride observed in photoluminescence measurements

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