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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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.

Czech name

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Czech description

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Type

D - Article in proceedings

CEP classification

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OECD FORD branch

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

Project

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Continuities

S - Specificky vyzkum na vysokych skolach

Publication year

2024

Confidentiality

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

Article name in the collection

Journal of Physics: Conference Series

ISBN

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ISSN

1742-6588

e-ISSN

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Number of pages

6

Pages from-to

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Publisher name

IOP Publishing Ltd

Place of publication

Bristol

Event location

Belgrade

Event date

Aug 28, 2023

Type of event by nationality

WRD - Celosvětová akce

UT code for WoS article

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