A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS

Sevil Sarikurt

doi:10.18038/estubtda.513854

EN

A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS

Abstract

We investigated the adsorption and diffusion of lithium atom on graphene like h-BN, h-AlN and h-GaN monolayers for potential applications as an anode for lithium ion batteries using first principles calculations. To find an energetically favorable site, three possible adsorption sites are considered to place the single Li atom on substrates. Our results revealed that lithium atom prefers the hollow site of the monolayer structures rather than the top of B, Al, Ga or N atom. We also obtained the diffusion energy barrier of adsorbed lithium ion through a pathway from one hollow position to another as 0.117, 0.452, and 0.610 eV for h-BN, h-AlN and h-GaN structures, respectively.

Keywords

III-V monolayers,Li-ion batteries,Adsorption Energy,Diffusion Energy Barrier

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Details

Primary Language

English

Subjects

-

Journal Section

Research Article

Authors

Sevil Sarikurt ^*
0000-0002-5373-4732
Türkiye

Publication Date

December 30, 2019

Submission Date

January 17, 2019

Acceptance Date

November 30, 2019

Published in Issue

Year 2019 Volume: 20 Number: 4

DOI

https://doi.org/10.18038/estubtda.513854

IZ

https://izlik.org/JA63TG97JX

APA

Sarikurt, S. (2019). A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS. Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering, 20(4), 436-445. https://doi.org/10.18038/estubtda.513854

AMA

1.Sarikurt S. A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS. Estuscience - Se. 2019;20(4):436-445. doi:10.18038/estubtda.513854

Chicago

Sarikurt, Sevil. 2019. “A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS”. Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 20 (4): 436-45. https://doi.org/10.18038/estubtda.513854.

EndNote

Sarikurt S (December 1, 2019) A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS. Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 20 4 436–445.

IEEE

[1]S. Sarikurt, “A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS”, Estuscience - Se, vol. 20, no. 4, pp. 436–445, Dec. 2019, doi: 10.18038/estubtda.513854.

ISNAD

Sarikurt, Sevil. “A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS”. Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering 20/4 (December 1, 2019): 436-445. https://doi.org/10.18038/estubtda.513854.

JAMA

1.Sarikurt S. A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS. Estuscience - Se. 2019;20:436–445.

MLA

Sarikurt, Sevil. “A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS”. Eskişehir Technical University Journal of Science and Technology A - Applied Sciences and Engineering, vol. 20, no. 4, Dec. 2019, pp. 436-45, doi:10.18038/estubtda.513854.

Vancouver

1.Sevil Sarikurt. A FIRST-PRINCIPLES INVESTIGATION OF LITHIUM ADSORPTION AND DIFFUSION ON BN, AlN AND GaN MONOLAYERS. Estuscience - Se. 2019 Dec. 1;20(4):436-45. doi:10.18038/estubtda.513854

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