Experimental and ab initio study of the structural and optical properties of ZnO coatings: performance of the DFT+U approach

In this work, ZnO coatings were produced by the spray-pyrolysis technique and characterized by scanning electron microscopy, X-ray diffraction and optical transmittance spectroscopy. The experimental results were compared to predictions obtained from electronic-structure calculations based on the De...

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Autores principales: Apaolaza, Agustín, Richard, Diego, Tejerina, Matías Rubén
Formato: Articulo
Lenguaje:Inglés
Publicado: 2020
Materias:
Química
ZnO
Structure
Optical properties
Electronic-structure calculations
Acceso en línea:http://sedici.unlp.edu.ar/handle/10915/119541
Aporte de:
SEDICI (UNLP) de Universidad Nacional de La Plata
id I19-R120-10915-119541
record_format dspace
institution Universidad Nacional de La Plata
institution_str I-19
repository_str R-120
collection SEDICI (UNLP)
language Inglés
topic Química
ZnO
Structure
Optical properties
Electronic-structure calculations
spellingShingle Química
ZnO
Structure
Optical properties
Electronic-structure calculations
Apaolaza, Agustín
Richard, Diego
Tejerina, Matías Rubén
Experimental and ab initio study of the structural and optical properties of ZnO coatings: performance of the DFT+U approach
topic_facet Química
ZnO
Structure
Optical properties
Electronic-structure calculations
description In this work, ZnO coatings were produced by the spray-pyrolysis technique and characterized by scanning electron microscopy, X-ray diffraction and optical transmittance spectroscopy. The experimental results were compared to predictions obtained from electronic-structure calculations based on the Density Functional Theory plus U (DFT+U) approach. To this purpose, the 2H, 4H and 6H polytypes of ZnO were theoretically analysed, and DFT+U was assessed for the calculation of structural, electronic and optical properties of the hexagonal ZnO structures. We found that DFT+U is an effective and accurate method that combined with experimental measurements, allows a deeper insight about the coatings of the wurtzite (2H) phase synthesized in the laboratory. This comprehensive study of the pure ZnO is the first step towards the study of more complex ZnO-based coatings.
format Articulo
Articulo
author Apaolaza, Agustín
Richard, Diego
Tejerina, Matías Rubén
author_facet Apaolaza, Agustín
Richard, Diego
Tejerina, Matías Rubén
author_sort Apaolaza, Agustín
title Experimental and ab initio study of the structural and optical properties of ZnO coatings: performance of the DFT+U approach
title_short Experimental and ab initio study of the structural and optical properties of ZnO coatings: performance of the DFT+U approach
title_full Experimental and ab initio study of the structural and optical properties of ZnO coatings: performance of the DFT+U approach
title_fullStr Experimental and ab initio study of the structural and optical properties of ZnO coatings: performance of the DFT+U approach
title_full_unstemmed Experimental and ab initio study of the structural and optical properties of ZnO coatings: performance of the DFT+U approach
title_sort experimental and ab initio study of the structural and optical properties of zno coatings: performance of the dft+u approach
publishDate 2020
url http://sedici.unlp.edu.ar/handle/10915/119541
work_keys_str_mv AT apaolazaagustin experimentalandabinitiostudyofthestructuralandopticalpropertiesofznocoatingsperformanceofthedftuapproach
AT richarddiego experimentalandabinitiostudyofthestructuralandopticalpropertiesofznocoatingsperformanceofthedftuapproach
AT tejerinamatiasruben experimentalandabinitiostudyofthestructuralandopticalpropertiesofznocoatingsperformanceofthedftuapproach
bdutipo_str Repositorios
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