The atomistic model of electronic properties of Al2O3 and ZnO for the calculations of Al-doped ZnO

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21230%2F24%3A00372758" target="_blank" >RIV/68407700:21230/24:00372758 - isvavai.cz</a>

Výsledek na webu

<a href="https://doi.org/10.1088/1742-6596/2701/1/012096" target="_blank" >https://doi.org/10.1088/1742-6596/2701/1/012096</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1088/1742-6596/2701/1/012096" target="_blank" >10.1088/1742-6596/2701/1/012096</a>

Jazyk výsledku

angličtina

Název v původním jazyce

The atomistic model of electronic properties of Al2O3 and ZnO for the calculations of Al-doped ZnO

Popis výsledku v původním jazyce

The final aim of this work is to simulate the electronic properties of Al-doped ZnO (AZO). The density-functional theory with the Coulomb interaction potential (DFT+U) method was used to specify the electronic properties of wurtzite ZnO: band structure and the density of states. The tool for structural and electronic simulation was QuantumATK, produced by Synopsys. The first part of the simulation was based on the modeling of the wurtzite ZnO periodic cell, which consisted of 108 atoms. We tried to get reasonable value of the band structure, which is from 3.30 to 3.37 eV according to experiments. The implementation of the Hubbard U method requires setting up accurate energy values for localized atomic orbitals. These values will help to establish an estimate of the Al-doped ZnO parameters. The same process was applied to Al!O"-α (corundum) in the second step. Based on this procedure, we have obtained estimated energy values for the 2p orbital for oxygen, the 3p orbital for aluminum, and the 3d orbital for zinc. AZO is used in solar cells as a transparent conducting layer. The percentage of the aluminum doping in ZnO does change its electrical and optical properties. If we can succeed in finding the appropriate percentage of aluminum for the doped material in the model, we can compare it with the experiment and use it in the photovoltaic systems as a transparent conductive layer.

Název v anglickém jazyce

The atomistic model of electronic properties of Al2O3 and ZnO for the calculations of Al-doped ZnO

Popis výsledku anglicky

The final aim of this work is to simulate the electronic properties of Al-doped ZnO (AZO). The density-functional theory with the Coulomb interaction potential (DFT+U) method was used to specify the electronic properties of wurtzite ZnO: band structure and the density of states. The tool for structural and electronic simulation was QuantumATK, produced by Synopsys. The first part of the simulation was based on the modeling of the wurtzite ZnO periodic cell, which consisted of 108 atoms. We tried to get reasonable value of the band structure, which is from 3.30 to 3.37 eV according to experiments. The implementation of the Hubbard U method requires setting up accurate energy values for localized atomic orbitals. These values will help to establish an estimate of the Al-doped ZnO parameters. The same process was applied to Al!O"-α (corundum) in the second step. Based on this procedure, we have obtained estimated energy values for the 2p orbital for oxygen, the 3p orbital for aluminum, and the 3d orbital for zinc. AZO is used in solar cells as a transparent conducting layer. The percentage of the aluminum doping in ZnO does change its electrical and optical properties. If we can succeed in finding the appropriate percentage of aluminum for the doped material in the model, we can compare it with the experiment and use it in the photovoltaic systems as a transparent conductive layer.

Druh

D - Stať ve sborníku

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

—

Návaznosti

S - Specificky vyzkum na vysokych skolach

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název statě ve sborníku

Journal of Physics: Conference Series

ISBN

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ISSN

1742-6588

e-ISSN

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Počet stran výsledku

6

Strana od-do

—

Název nakladatele

IOP Publishing Ltd

Místo vydání

Bristol

Místo konání akce

Belgrade

Datum konání akce

28. 8. 2023

Typ akce podle státní příslušnosti

WRD - Celosvětová akce

Kód UT WoS článku

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