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The influence of heteroatom doping on local properties of phosphorene monolayer.
- Source :
-
Scientific Reports . 9/16/2021, Vol. 11 Issue 1, p1-12. 12p. - Publication Year :
- 2021
-
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 eV/atom, the adsorption energy per Mg atom ranging from - 1.229 to - 1.357 eV, and the charge transfer from double-side adsorbed single Mg-ions to the B-substituted phosphorene increased by ∼ 0.21 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. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 20452322
- Volume :
- 11
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Scientific Reports
- Publication Type :
- Academic Journal
- Accession number :
- 152503356
- Full Text :
- https://doi.org/10.1038/s41598-021-98014-8