Structural and electronic properties of ZnO nanowires: a theoretical study

Haffad, Slimane; Cicero, Giancarlo; Samah, M.

doi:10.1016/j.egypro.2011.10.165

Cited by 29 publications

(22 citation statements)

References 30 publications

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“…The insertion of a dopant in the structure of the zinc oxide did not promote significant changes in the E gap values of the materials, which is possibly due to the low concentrations of the doped ions Gd 3+ inserted in the crystalline lattice of ZnO. But also, the estimated E gap experimental values were close to the theoretical E gap value of ZnO (3.37 eV) [75,76]. Photoluminescence spectra obtained at room temperature for samples of pure ZnO and doped with the Gd 3+ ions synthesized at 16 min are shown in Fig.…”

Section: Resultsmentioning

confidence: 56%

Effect of Gd3+ doping on structural and photocatalytic properties of ZnO obtained by facile microwave-hydrothermal method

et al. 2019

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Gd 3+-doped ZnO nanoparticles with different Gd 3+ concentrations were synthesized by an eco-friendly microwave hydrothermal method. X-ray diffraction measurements confirm that the prepared nanoplates exhibit hexagonal wurtzite structure. Gd 3+ doping induces lattice expansion of ZnO due to the larger ionic radius of rare earth Gd 3+ in relation to Zn 2+ ions. Rietveld refinement, Raman and Photoluminescence (PL) spectra confirm that Gd 3+ ions were successfully inserted into ZnO lattice. The 2.0 mol% Gd 3+ doped sample exhibits an increased photoluminescence intensity in comparison to that for the undoped ZnO, which is attributed to the enhance in the defect concentration due to Gd 3+ doping. The photocatalytic activities of the samples were also evaluated towards UV-A induced degradation of methylene blue in aqueous solution. The highest photocatalytic activity was observed for 1.0 mol% Gd 3+-doped ZnO nanoparticles (73% for methylene blue degradation within 150 min under UV-Vis irradiation). The particles size, agglomeration degree and the electronic effects due to the Gd 3+ dopping seems to be the main parameters that affect the photocatalytic activity of Gd 3+-doped ZnO nanoparticles.

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Section: Resultsmentioning

confidence: 56%

Effect of Gd3+ doping on structural and photocatalytic properties of ZnO obtained by facile microwave-hydrothermal method

et al. 2019

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“…Рiзноманiття цiкавих фiзичних i хiмiчних властивостей, таких, як анiзотропна кристалiчна структура, наявнiсть напiвпровiдникових властивостей за великої ширини забороненої зони, висока енерґiя зв'язку екситонiв, висока чутливiсть поверхневої провiдностi до наявностi адсорбатiв, амфотернi хiмiчнi властивостi тощо роблять цей матерiал справдi унiкальним [1][2][3][4]. Багато дослiдницьких груп у свiтi зосередились на вивченнi структури, процесах формування, властивостей та поведiнки наночастинок [5][6][7], нанотрубок [8,9], нанодротин тощо на основi ZnO [10,11]. Наноструктури на основi оксиду цинку є кандидатами для виготовлення надтонких дисплеїв, УФ-випромiнювачiв i перемикачiв та газових сенсорiв [12][13][14].…”

Section: оксид цинкуunclassified

DFT study of native point defects in (ZnO)n (n = 34, 60) nanoclusters

Bovhyra¹,

Bovgyra²,

Popovych³

et al. 2019

J. Phys. Stud.

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У статтi наведено результати дослiджень "власних" дефектiв нанокластерiв (ZnO)n (n = 34, 60) методом теорiї функцiонала густини в наближеннi узагальненого ґрадiєнта (GGA+U) для низки iзомерiв. Для кожного дефекту було проведено оптимiзацiю (релаксацiю) геометрiї структури та проаналiзовано основнi властивостi електронної структури кластерiв. Одержано значення енерґiї формування, ширини забороненої зони та густини електронних станiв для кожного iзомера та дослiджено вплив дефектiв на електроннi властивостi нанокластерiв оксиду цинку. Встановлено, що найбiльш енерґетично вигiдними з дослiджених дефектiв структур нанокластерiв є вакансiї кисню та цинку.Ключовi слова: дефекти структури, нанокластери оксиду цинку, метод теорiї функцiонала густини.

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“…33 For bulk ZnO, the lattice parameters calculated with the DFT are in good agreement with the experimental data. 34,35 However, due to local density approximations to the exchange-correlation (XC) effects included in the standard DFT, the GGA type functionals lead to severely underestimated electronic band gaps. ZnO has a direct band gap of about 3.4 eV 36,37 whereas GGA-DFT calculations reported a value of about 0.74 eV.…”

Section: Introductionmentioning

confidence: 99%

“…ZnO has a direct band gap of about 3.4 eV 36,37 whereas GGA-DFT calculations reported a value of about 0.74 eV. 12,34 In addition, the position and nature of probable energy levels in the band gap of ZnO associated with various types of defects and impurities can not be correctly predicted by the standard XC functionals. Therefore, hybrid DFT methods, which partially incorporate exact exchange, can be used to overcome these issues.…”

Section: Introductionmentioning

confidence: 99%

Screened Coulomb hybrid density functional investigation of oxygen point defects on ZnO nanowires

Çelik

Mete

2018

Computational Condensed Matter

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In this study, oxygen vacancies and adatoms have been considered on the surface of both hexagonal and triangular ZnO nanowires. Their effect on the electronic structure and optical spectra of the nanowires have been investigated using the exact exchange hybrid density functional theory calculations. A surface oxygen vacancy gives rise to appearance of a band gap state at almost 0.7 eV above the valence band of the both types of the nanowires while an oxygen adatom show bulk-like electronic properties. A shape dependence is also indicated by the calculated physical quantities of oxygen related point defects on ZnO nanowires.

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Structural and electronic properties of ZnO nanowires: a theoretical study

Cited by 29 publications

References 30 publications

Effect of Gd3+ doping on structural and photocatalytic properties of ZnO obtained by facile microwave-hydrothermal method

Effect of Gd3+ doping on structural and photocatalytic properties of ZnO obtained by facile microwave-hydrothermal method

DFT study of native point defects in (ZnO)n (n = 34, 60) nanoclusters

Screened Coulomb hybrid density functional investigation of oxygen point defects on ZnO nanowires

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