Programme

P.77 -- Posters, VCTP-50

Date: Thursday, 7 August 2025

Time: 08:30 - 10:00

Unraveling the electronic mechanisms of transition metal and fluorine codoping for enhanced electrochemical performance in sodium lithium manganese oxide cathodes

Nguyen Chi Ben (1), Duong Trong Nhan (2,3), Nguyen Vo Anh Duy (4), Minh Triet Dang (1)

(1) Can Tho University, 3/2 Street, Ninh Kieu District, Can Tho, Vietnam. (2) Laboratory for Computational Physics, Institute for Computational Science and Artificial Intelligence, Van Lang University, Ho Chi Minh City, Vietnam. (3) Faculty of Mechanical - Electrical and Computer Engineering, School of Technology, Van Lang University, Ho Chi Minh City, Vietnam. (4) FPT University, 600 Nguyen Van Cu, Ninh Kieu District, Can Tho, Vietnam.

Enhancing the structural stability and electronic and electrochemical properties of sodium-ion cathode materials is essential for developing the next generation of sodium-ion batteries. In this study, we carry out first-principles calculations to assess the performance of P2-type sodium lithium manganese oxide (NLM) cathodes co-doped with transition metals X (X = Sc, Ti, V, Cr, Fe, Co, Ni, Cu, and Zn) and fluorine. Our findings reveal that among the investigated transition metals and fluorine, codoping cobalt and fluorine atoms helps mitigate Jahn-Teller distortions, thus stabilizing the NLM cathodes. The stability of this most promising cobalt-fluorine co-doped heterostructure is further validated by experimental X-ray diffraction patterns synthesized by the standard sol-gel method. Regarding electronic properties, the pristine NLM systems exhibit ferromagnetic metallic behavior. However, cobalt-fluorine co-doped systems display ferromagnetic semi-metallic characteristics, featuring a mix of free holes and electrons. The doped system shows a higher carrier density and lower activation energies, leading to improved transport properties compared to the undoped systems. These results highlight the significant role of co-doping cobalt and fluorine atoms in creating high-performance sodium-ion cathodes.

Presenter: Nguyen Chi Ben