Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping

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Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping. / Galashev, Alexander Y.; Vorob’ev, Alexey S.
In: International Journal of Molecular Sciences, Vol. 24, No. 3, 2023, p. 2864.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{2dab64690d9a45159cdb82b4b0cd3c19,

title = "Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping",

abstract = "In the present work, the electronic properties of doped silicene located on graphite and nickel substrates were investigated by first-principles calculations method. The results of this modeling indicate that the use of silicene as an anode material instead of bulk silicon significantly improves the characteristics of the electrode, increasing its resistance to cycling and significantly reducing the volume expansion during lithiation. Doping of silicene with phosphorus, in most cases, increases the electrical conductivity of the anode active material, creating conditions for increasing the rate of battery charging. In addition, moderate doping with phosphorus increases the strength of silicene. The behavior of the electronic properties of doped one- and two-layer silicene on a graphite substrate was studied depending on its number and arrangement of phosphorus atoms. The influence of the degree of doping with silicene/Ni heterostructure on its band gap was investigated. We considered the single adsorption of Li, Na, K, and Mg atoms and the polyatomic adsorption of lithium on free-standing silicene.",

author = "Galashev, {Alexander Y.} and Vorob{\textquoteright}ev, {Alexey S.}",

note = "This work was executed in the frame of the scientific theme of Institute of High-Temperature Electrochemistry UB RAS, number FUME-2022-0005, registration number 122020100205-5 and supported by the Ministry of Education and Science of the Russian Federation.",

year = "2023",

doi = "10.3390/ijms24032864",

language = "English",

volume = "24",

pages = "2864",

journal = "International Journal of Molecular Sciences",

issn = "1661-6596",

publisher = "Multidisciplinary Digital Publishing Institute (MDPI)",

number = "3",

}

RIS

TY - JOUR

T1 - Ab Initio Study of the Electronic Properties of a Silicene Anode Subjected to Transmutation Doping

AU - Galashev, Alexander Y.

AU - Vorob’ev, Alexey S.

N1 - This work was executed in the frame of the scientific theme of Institute of High-Temperature Electrochemistry UB RAS, number FUME-2022-0005, registration number 122020100205-5 and supported by the Ministry of Education and Science of the Russian Federation.

PY - 2023

Y1 - 2023

N2 - In the present work, the electronic properties of doped silicene located on graphite and nickel substrates were investigated by first-principles calculations method. The results of this modeling indicate that the use of silicene as an anode material instead of bulk silicon significantly improves the characteristics of the electrode, increasing its resistance to cycling and significantly reducing the volume expansion during lithiation. Doping of silicene with phosphorus, in most cases, increases the electrical conductivity of the anode active material, creating conditions for increasing the rate of battery charging. In addition, moderate doping with phosphorus increases the strength of silicene. The behavior of the electronic properties of doped one- and two-layer silicene on a graphite substrate was studied depending on its number and arrangement of phosphorus atoms. The influence of the degree of doping with silicene/Ni heterostructure on its band gap was investigated. We considered the single adsorption of Li, Na, K, and Mg atoms and the polyatomic adsorption of lithium on free-standing silicene.

AB - In the present work, the electronic properties of doped silicene located on graphite and nickel substrates were investigated by first-principles calculations method. The results of this modeling indicate that the use of silicene as an anode material instead of bulk silicon significantly improves the characteristics of the electrode, increasing its resistance to cycling and significantly reducing the volume expansion during lithiation. Doping of silicene with phosphorus, in most cases, increases the electrical conductivity of the anode active material, creating conditions for increasing the rate of battery charging. In addition, moderate doping with phosphorus increases the strength of silicene. The behavior of the electronic properties of doped one- and two-layer silicene on a graphite substrate was studied depending on its number and arrangement of phosphorus atoms. The influence of the degree of doping with silicene/Ni heterostructure on its band gap was investigated. We considered the single adsorption of Li, Na, K, and Mg atoms and the polyatomic adsorption of lithium on free-standing silicene.

UR - http://www.scopus.com/inward/record.url?scp=85147892660&partnerID=8YFLogxK

U2 - 10.3390/ijms24032864

DO - 10.3390/ijms24032864

M3 - Article

VL - 24

SP - 2864

JO - International Journal of Molecular Sciences

JF - International Journal of Molecular Sciences

SN - 1661-6596

IS - 3

ER -

ID: 34433348