The influence of heteroatom doping on local properties of phosphorene monolayer

Autor: Paweł Niegodajew, Artur P. Durajski, Konrad Gruszka
Rok vydání: 2021
Předmět:
Zdroj: Scientific Reports, Vol 11, Iss 1, Pp 1-12 (2021)
Scientific Reports
ISSN: 2045-2322
DOI: 10.1038/s41598-021-98014-8
Popis: 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.
Databáze: OpenAIRE
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