Effect of dielectric polarization on the properties of charged point defects in insulating crystals: the nitrogen vacancy in AlN

Vail, John M.; Schindel, Daniel; Yang, Airong; Penner, Orion; Pandey, Ravi; Jiang, Huitian; Blanco, María del Carmen del Vando; Costales, Aurora; Qiu, Q. C.; Xu, Ying

doi:10.1088/0953-8984/16/20/008

Cited by 7 publications

(12 citation statements)

References 11 publications

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“…A third approach used here, to represent the quantum mechanical effects of the embedding crystal, is to fix the orbitals of the outer layer of ions of the cluster so that they conform to the optimal orbital set in the perfect crystal. That this was not done in [7] accounts for the fact that the present results for n = 3 do not agree with that earlier work.…”

Section: Model and Computational Methodscontrasting

confidence: 99%

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The nitrogen vacancy in aluminium nitride

Vail

Chevrier

Pandey

et al. 2006

J. Phys.: Condens. Matter

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We have carried out a computational study for the nitrogen vacancy in charge states +3, +2 and +1 in AlN in the metastable zinc-blende phase. The vacancy and its four nearest-neighbour Al ions are treated as a molecular cluster, embedded in an infinite classical shell-model crystal. The following ground state properties, all of which are determinable from experiment, have been calculated: total spin, nearest-neighbour displacement, electron spin density at nearest-neighbour nuclei and breathing-mode force constant. The issue of disproportionation among the three charge states is also addressed. Most importantly, the optical excitation energies are evaluated.

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Section: Model and Computational Methodscontrasting

confidence: 99%

“…As noted earlier [7], these atomic orbital basis sets describe an Al 4 N cluster that is compatible with our embedding shell-model crystal …”

Section: Model and Computational Methodssupporting

confidence: 79%

The nitrogen vacancy in aluminium nitride

Vail

Chevrier

Pandey

et al. 2006

J. Phys.: Condens. Matter

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“…Instead of developing long-range polarization between the E2 and E3 defects, they develop local polarization in each region, like dopants or vacancies in oxides. [45][46][47][48] As a result, the 2-DHG and the alignment of the deep-level defects in the [49][50][51] The 3D/2D shows excellent performance properties, unlike the other devices exhibiting only one auspicious characteristic: PCE or π phase change voltage.In this study, we investigated the piezoelectricity of two types of FAPbI 3 -MAPbBr 3 PSC samples, the 3D-only and the 3D/2D structure, with the outstanding PCE performance of 21.3% and 23.2%, respectively. The results of the PFM and the synchrotron-based XRD measurements demonstrate that the two types of samples hold piezoelectric properties, and the 3D/2D has much stronger piezoelectric properties than the 3D-only.…”

Section: Discussionmentioning

confidence: 99%

“…Instead of developing long‐range polarization between the E2 and E3 defects, they develop local polarization in each region, like dopants or vacancies in oxides. [ 45–48 ] As a result, the 2‐DHG and the alignment of the deep‐level defects in the 3D/2D cooperate to yield strong piezoelectricity. Resultantly, the 2‐DHG structure and deep‐level defects work out together to yield the piezoelectricity with the help of electron blocking stability.…”

Section: Discussionmentioning

confidence: 99%

Enhancement of Piezoelectricity in Dimensionally Engineered Metal‐Halide Perovskites Induced by Deep Level Defects

Heo

Lee

Lee³

et al. 2022

Advanced Energy Materials

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Metal halide perovskite solar cells (PSCs) have been considered to be one of the most promising next‐generation energy harvesters over the past decades due to remarkably rapid improvement of power conversion efficiency in photovoltaics. However, energy harvesters based on the solar energy source have an intrinsic environment limitation for indoor applications. A feasible solution to the limitation is to add non‐solar energy harvesting functions to the solar energy harvesters. Here, the piezoelectric properties of two types of metal halide PSCs are investigated, the 3D only and the 3D/2D structure, showing PCEs of 21.3% and 23.2%, respectively. Piezo‐response force microscopy and synchrotron‐based X‐ray diffraction demonstrate that both types of PSC sample have piezoelectricity. Remarkably, the 3D/2D structure has considerably higher piezoelectric amplitude than the 3D‐only. The deep level transient spectroscopy results reveal that the enhancement in the piezoelectricity of the 3D/2D structure originates from PbBr defects. This study unravels the role of defects in the piezoelectricity of metal halide PSCs and provides a direction to develop the multi‐function energy harvesters based on the PSCs.

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“…The first paper, focused directly on the theoretical simulation of defective AlN SW NTs, was published only in 2006 [9], based mainly on DFT (density functional theory) plane-wave calculations of 1D SW NTs with different types of point defects or their pairs. Beginning in the 1990s, electronic F centres (N vacancies) have been actively studied in AlN bulk [20][21][22][23][24][25][26], both experimentally and theoretically. According to a series of experimental studies [20], under thermal neutron irradiation of the wurtzite-structured AlN specimens, the appearance of F-type defects was indicated, with a strong correlation between the production of F centres and the intensity of neutron irradiation.…”

Section: Introductionmentioning

confidence: 99%

Influence of F centres on structural and electronic properties of AlN single-walled nanotubes

Zhukovskii¹,

Pugno²,

Попов³

et al. 2007

J. Phys.: Condens. Matter

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We analyse the influence of uncharged N vacancies (neutral F centres), created either under conditions of AlN nanotube growth or by its soft irradiation, on the atomic and electronic structure. Periodic one-dimensional (1D) density functional theory (DFT) calculations on models of defective single-walled nanotubes (SW NTs) allow us to analyse how NT chirality and concentration of F centres change their properties compared to the corresponding defect-free nanotubes. We have simulated reconstruction around periodically repeated F centres on 1 nm AlN SW NTs with armchair-and zigzag-type chiralities. To achieve the limit of an isolated vacancy for both chiralities, we have considered different inter-defect distances repeated along the axes of these nanotubes. For d F-F 20Å, the interaction between defects is found to be negligible, since energy dispersion does not exceed 0.02 eV. We also analyse the influence of F centres on the energy cost required to wrap up AlN graphitic nanosheets (NSs) of both chiralities into the corresponding 1 nm thick SW NTs. The electronic properties of defective NS and NTs of both chiralities have been compared with those for defective AlN bulk three-dimensional (3D) structures of wurtzite and zinc-blend. The presence of N vacancies in various aluminium nitride structures (including SW NTs) results in the appearance of defect energy levels in the band gap with the prevailing contribution from 3s and 3p atomic orbitals of the nearest Al atoms. We have found that the larger the concentration of F centres is, the smaller the maximal energy gap between defect levels is, i.e. an increase 7

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Effect of dielectric polarization on the properties of charged point defects in insulating crystals: the nitrogen vacancy in AlN

Cited by 7 publications

References 11 publications

The nitrogen vacancy in aluminium nitride

The nitrogen vacancy in aluminium nitride

Enhancement of Piezoelectricity in Dimensionally Engineered Metal‐Halide Perovskites Induced by Deep Level Defects

Influence of F centres on structural and electronic properties of AlN single-walled nanotubes

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