A1 Journal article (refereed)
Determining effects of doping lithium nickel oxide with tungsten using Compton scattering (2024)

Kothalawala, V. N., Suzuki, K., Li, X., Barbiellini, B., Nokelainen, J., Makkonen, I., Ferragut, R., Tynjälä, P., Laine, P., Välikangas, J., Hu, T., Lassi, U., Takano, K., Tsuji, N., Amada, Y., Sasikala, D. A. A., Alatalo, M., Sakurai, Y., Sakurai, H., . . . Bansil, A. (2024). Determining effects of doping lithium nickel oxide with tungsten using Compton scattering. APL Energy, 2(2), Article 026102. https://doi.org/10.1063/5.0193527

JYU authors or editors

Publication details

All authors or editors: Kothalawala, Veenavee Nipunika; Suzuki, Kosuke; Li, Xin; Barbiellini, Bernardo; Nokelainen, Johannes; Makkonen, Ilja; Ferragut, Rafael; Tynjälä, Pekka; Laine, Petteri; Välikangas, Juho; et al.

Journal or series: APL Energy

eISSN: 2770-9000

Publication year: 2024

Publication date: 10/04/2024

Volume: 2

Issue number: 2

Article number: 026102

Publisher: AIP Publishing

Publication country: United States

Publication language: English

DOI: https://doi.org/10.1063/5.0193527

Research data link: https://github.com/Veenavi92/W-doped-LiNiO2

Publication open access: Openly available

Publication channel open access: Open Access channel

Publication is parallel published (JYX): https://jyx.jyu.fi/handle/123456789/94459

Abstract

X-ray Compton scattering experiments along with parallel first-principles computations were carried out on LiNiO2 to understand the effects of W doping on this cathode material for Li-ion batteries. By employing high-energy x rays exceeding 100 keV, an insight is gained into the fate of the W valence electrons, which are adduced to undergo transfer to empty O 2p energy bands within the active oxide matrix of the cathode. The substitution of W for Ni is shown to increase the electronic conductivity and to enhance the total magnetization per Ni atom. Our study demonstrates that an analysis of line shapes of Compton scattered x rays in combination with theoretical modeling can provide a precise method for an atomic level understanding of the nature of the doping process.

Keywords: doping (semiconductor technology); electrodes; lithium; nickel; tungsten; lithium-ion batteries

Free keywords: density functional theory; doping; high-energy X rays; compton scattering; battery materials; lithium-ion batteries; co-precipitation; quantum mechanical models; scattering problem

Contributing organizations

Ministry reporting: Yes

Reporting Year: 2024