Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films

The atomic and electronic structure of vanadium phosphide one- to four-atomic-layer thin films and their composites with zinc oxide substrate are modelled by means of quantum chemistry. Favorable vanadium phosphide to ZnO orientation is defined and found to remain the same for all the structures und...

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Detalles Bibliográficos
Autores principales: Kholtobina, Anastasiia S., Kovaleva, Evgenia A., Melchakova, Julia, Ovchinnikov, Sergey G., Kuzubov, Alexander A.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8227150/
https://www.ncbi.nlm.nih.gov/pubmed/34071773
http://dx.doi.org/10.3390/nano11061412
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author Kholtobina, Anastasiia S.
Kovaleva, Evgenia A.
Melchakova, Julia
Ovchinnikov, Sergey G.
Kuzubov, Alexander A.
author_facet Kholtobina, Anastasiia S.
Kovaleva, Evgenia A.
Melchakova, Julia
Ovchinnikov, Sergey G.
Kuzubov, Alexander A.
author_sort Kholtobina, Anastasiia S.
collection PubMed
description The atomic and electronic structure of vanadium phosphide one- to four-atomic-layer thin films and their composites with zinc oxide substrate are modelled by means of quantum chemistry. Favorable vanadium phosphide to ZnO orientation is defined and found to remain the same for all the structures under consideration. The electronic structure of the composites is analyzed in detail. The features of the charge and spin density distribution are discussed.
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spelling pubmed-82271502021-06-26 Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films Kholtobina, Anastasiia S. Kovaleva, Evgenia A. Melchakova, Julia Ovchinnikov, Sergey G. Kuzubov, Alexander A. Nanomaterials (Basel) Article The atomic and electronic structure of vanadium phosphide one- to four-atomic-layer thin films and their composites with zinc oxide substrate are modelled by means of quantum chemistry. Favorable vanadium phosphide to ZnO orientation is defined and found to remain the same for all the structures under consideration. The electronic structure of the composites is analyzed in detail. The features of the charge and spin density distribution are discussed. MDPI 2021-05-27 /pmc/articles/PMC8227150/ /pubmed/34071773 http://dx.doi.org/10.3390/nano11061412 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Kholtobina, Anastasiia S.
Kovaleva, Evgenia A.
Melchakova, Julia
Ovchinnikov, Sergey G.
Kuzubov, Alexander A.
Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films
title Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films
title_full Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films
title_fullStr Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films
title_full_unstemmed Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films
title_short Theoretical Investigation of the Prospect to Tailor ZnO Electronic Properties with VP Thin Films
title_sort theoretical investigation of the prospect to tailor zno electronic properties with vp thin films
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8227150/
https://www.ncbi.nlm.nih.gov/pubmed/34071773
http://dx.doi.org/10.3390/nano11061412
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