The influence of heteroatom doping on local properties of phosphorene monolayer

Abstract New energy storage technologies that can serve as a reliable alternative to lithium-ion batteries are in the spotlight. Particular attention has been recently devoted to magnesium-ion systems due to the considerable abundance of this element and also due to its promising electro-chemical pe...

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Autores principales:	Artur P. Durajski, Konrad M. Gruszka, Paweł Niegodajew
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2021
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/7101808d01b9435296861bd9f4313c4e
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spelling	oai:doaj.org-article:7101808d01b9435296861bd9f4313c4e2021-12-02T15:16:10ZThe influence of heteroatom doping on local properties of phosphorene monolayer10.1038/s41598-021-98014-82045-2322https://doaj.org/article/7101808d01b9435296861bd9f4313c4e2021-09-01T00:00:00Zhttps://doi.org/10.1038/s41598-021-98014-8https://doaj.org/toc/2045-2322Abstract New energy storage technologies that can serve as a reliable alternative to lithium-ion batteries are in the spotlight. Particular attention has been recently devoted to magnesium-ion systems due to the considerable abundance of this element and also due to its promising electro-chemical performance. Our results show that monolayer black phosphorene doped by B, Sc, Co, and Cu atoms possesses good structural stability with the minimal cohesive energy of $$-5.563$$ - 5.563 eV/atom, the adsorption energy per Mg atom ranging from $$-1.229$$ - 1.229 to $$-1.357$$ - 1.357 eV, and the charge transfer from double-side adsorbed single Mg-ions to the B-substituted phosphorene increased by $$\sim$$ ∼ 0.21 $$e^-$$ e - in comparison with pristine phosphorene. The present work demonstrates a potential path for future improvements of phosphorus-based anode materials for Mg-ion rechargeable batteries which were evaluated using first-principles density-functional theory calculations.Artur P. DurajskiKonrad M. GruszkaPaweł NiegodajewNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Artur P. Durajski Konrad M. Gruszka Paweł Niegodajew The influence of heteroatom doping on local properties of phosphorene monolayer
description	Abstract New energy storage technologies that can serve as a reliable alternative to lithium-ion batteries are in the spotlight. Particular attention has been recently devoted to magnesium-ion systems due to the considerable abundance of this element and also due to its promising electro-chemical performance. Our results show that monolayer black phosphorene doped by B, Sc, Co, and Cu atoms possesses good structural stability with the minimal cohesive energy of $$-5.563$$ - 5.563 eV/atom, the adsorption energy per Mg atom ranging from $$-1.229$$ - 1.229 to $$-1.357$$ - 1.357 eV, and the charge transfer from double-side adsorbed single Mg-ions to the B-substituted phosphorene increased by $$\sim$$ ∼ 0.21 $$e^-$$ e - in comparison with pristine phosphorene. The present work demonstrates a potential path for future improvements of phosphorus-based anode materials for Mg-ion rechargeable batteries which were evaluated using first-principles density-functional theory calculations.
format	article
author	Artur P. Durajski Konrad M. Gruszka Paweł Niegodajew
author_facet	Artur P. Durajski Konrad M. Gruszka Paweł Niegodajew
author_sort	Artur P. Durajski
title	The influence of heteroatom doping on local properties of phosphorene monolayer
title_short	The influence of heteroatom doping on local properties of phosphorene monolayer
title_full	The influence of heteroatom doping on local properties of phosphorene monolayer
title_fullStr	The influence of heteroatom doping on local properties of phosphorene monolayer
title_full_unstemmed	The influence of heteroatom doping on local properties of phosphorene monolayer
title_sort	influence of heteroatom doping on local properties of phosphorene monolayer
publisher	Nature Portfolio
publishDate	2021
url	https://doaj.org/article/7101808d01b9435296861bd9f4313c4e
work_keys_str_mv	AT arturpdurajski theinfluenceofheteroatomdopingonlocalpropertiesofphosphorenemonolayer AT konradmgruszka theinfluenceofheteroatomdopingonlocalpropertiesofphosphorenemonolayer AT pawełniegodajew theinfluenceofheteroatomdopingonlocalpropertiesofphosphorenemonolayer AT arturpdurajski influenceofheteroatomdopingonlocalpropertiesofphosphorenemonolayer AT konradmgruszka influenceofheteroatomdopingonlocalpropertiesofphosphorenemonolayer AT pawełniegodajew influenceofheteroatomdopingonlocalpropertiesofphosphorenemonolayer
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The influence of heteroatom doping on local properties of phosphorene monolayer

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