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Molecular Adsorption of NH(3) and NO(2) on Zr and Hf Dichalcogenides (S, Se, Te) Monolayers: A Density Functional Theory Study

Due to their atomic thicknesses and semiconducting properties, two-dimensional transition metal dichalcogenides (TMDCs) are gaining increasing research interest. Among them, Hf- and Zr-based TMDCs demonstrate the unique advantage that their oxides (HfO(2) and ZrO(2)) are excellent dielectric materia...

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Autores principales: Raya, Shimeles Shumi, Ansari, Abu Saad, Shong, Bonggeun
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7353110/
https://www.ncbi.nlm.nih.gov/pubmed/32580390
http://dx.doi.org/10.3390/nano10061215
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author Raya, Shimeles Shumi
Ansari, Abu Saad
Shong, Bonggeun
author_facet Raya, Shimeles Shumi
Ansari, Abu Saad
Shong, Bonggeun
author_sort Raya, Shimeles Shumi
collection PubMed
description Due to their atomic thicknesses and semiconducting properties, two-dimensional transition metal dichalcogenides (TMDCs) are gaining increasing research interest. Among them, Hf- and Zr-based TMDCs demonstrate the unique advantage that their oxides (HfO(2) and ZrO(2)) are excellent dielectric materials. One possible method to precisely tune the material properties of two-dimensional atomically thin nanomaterials is to adsorb molecules on their surfaces as non-bonded dopants. In the present work, the molecular adsorption of NO(2) and NH(3) on the two-dimensional trigonal prismatic (1H) and octahedral (1T) phases of Hf and Zr dichalcogenides (S, Se, Te) is studied using dispersion-corrected periodic density functional theory (DFT) calculations. The adsorption configuration, energy, and charge-transfer properties during molecular adsorption are investigated. In addition, the effects of the molecular dopants (NH(3) and NO(2)) on the electronic structure of the materials are studied. It was observed that the adsorbed NH(3) donates electrons to the conduction band of the Hf (Zr) dichalcogenides, while NO(2) receives electrons from the valance band. Furthermore, the NO(2) dopant affects than NH(3) significantly. The resulting band structure of the molecularly doped Zr and Hf dichalcogenides are modulated by the molecular adsorbates. This study explores, not only the properties of the two-dimensional 1H and 1T phases of Hf and Zr dichalcogenides (S, Se, Te), but also tunes their electronic properties by adsorbing non-bonded dopants.
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spelling pubmed-73531102020-07-15 Molecular Adsorption of NH(3) and NO(2) on Zr and Hf Dichalcogenides (S, Se, Te) Monolayers: A Density Functional Theory Study Raya, Shimeles Shumi Ansari, Abu Saad Shong, Bonggeun Nanomaterials (Basel) Article Due to their atomic thicknesses and semiconducting properties, two-dimensional transition metal dichalcogenides (TMDCs) are gaining increasing research interest. Among them, Hf- and Zr-based TMDCs demonstrate the unique advantage that their oxides (HfO(2) and ZrO(2)) are excellent dielectric materials. One possible method to precisely tune the material properties of two-dimensional atomically thin nanomaterials is to adsorb molecules on their surfaces as non-bonded dopants. In the present work, the molecular adsorption of NO(2) and NH(3) on the two-dimensional trigonal prismatic (1H) and octahedral (1T) phases of Hf and Zr dichalcogenides (S, Se, Te) is studied using dispersion-corrected periodic density functional theory (DFT) calculations. The adsorption configuration, energy, and charge-transfer properties during molecular adsorption are investigated. In addition, the effects of the molecular dopants (NH(3) and NO(2)) on the electronic structure of the materials are studied. It was observed that the adsorbed NH(3) donates electrons to the conduction band of the Hf (Zr) dichalcogenides, while NO(2) receives electrons from the valance band. Furthermore, the NO(2) dopant affects than NH(3) significantly. The resulting band structure of the molecularly doped Zr and Hf dichalcogenides are modulated by the molecular adsorbates. This study explores, not only the properties of the two-dimensional 1H and 1T phases of Hf and Zr dichalcogenides (S, Se, Te), but also tunes their electronic properties by adsorbing non-bonded dopants. MDPI 2020-06-22 /pmc/articles/PMC7353110/ /pubmed/32580390 http://dx.doi.org/10.3390/nano10061215 Text en © 2020 by the authors. 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 (http://creativecommons.org/licenses/by/4.0/).
spellingShingle Article
Raya, Shimeles Shumi
Ansari, Abu Saad
Shong, Bonggeun
Molecular Adsorption of NH(3) and NO(2) on Zr and Hf Dichalcogenides (S, Se, Te) Monolayers: A Density Functional Theory Study
title Molecular Adsorption of NH(3) and NO(2) on Zr and Hf Dichalcogenides (S, Se, Te) Monolayers: A Density Functional Theory Study
title_full Molecular Adsorption of NH(3) and NO(2) on Zr and Hf Dichalcogenides (S, Se, Te) Monolayers: A Density Functional Theory Study
title_fullStr Molecular Adsorption of NH(3) and NO(2) on Zr and Hf Dichalcogenides (S, Se, Te) Monolayers: A Density Functional Theory Study
title_full_unstemmed Molecular Adsorption of NH(3) and NO(2) on Zr and Hf Dichalcogenides (S, Se, Te) Monolayers: A Density Functional Theory Study
title_short Molecular Adsorption of NH(3) and NO(2) on Zr and Hf Dichalcogenides (S, Se, Te) Monolayers: A Density Functional Theory Study
title_sort molecular adsorption of nh(3) and no(2) on zr and hf dichalcogenides (s, se, te) monolayers: a density functional theory study
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7353110/
https://www.ncbi.nlm.nih.gov/pubmed/32580390
http://dx.doi.org/10.3390/nano10061215
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