中国物理B ›› 2026, Vol. 35 ›› Issue (2): 27105-027105.doi: 10.1088/1674-1056/adf17d

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First-principles insights into NaMgPO3S oxysulfide solid electrolyte

Jian Sun(孙健)1,2, Shaohui Ding(丁少辉)2, Daquan Yang(杨大全)2,†, Kan Zhang(张侃)1, and Huican Mao(毛慧灿)1,‡   

  1. 1 Department of Materials Science, Key Laboratory of Automobile Materials, MOE and International Center of Future Science, Jilin University, Changchun 130012, China;
    2 State Key Laboratory of Information Photonics and Optical Communications, and School of Information and Communication Engineering, Beijing University of Posts and Telecommunications, Beijing 100876, China
  • 收稿日期:2025-04-13 修回日期:2025-07-01 接受日期:2025-07-18 发布日期:2026-01-31
  • 通讯作者: Daquan Yang, Huican Mao E-mail:ydq@bupt.edu.cn;hcmao@jlu.edu.cn
  • 基金资助:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 22473010, 22303114, and 12474372), the Fundamental Research Funds for the Central Universities, Jilin University, the National Key Research and Development Program of China (Grant No. SQ2023YFB2805600), the Natural Science Foundation of Beijing Municipality (Grant No. Z210004), the Fund from the State Key Laboratory of Information Photonics and Optical Communications (Grant No. IPOC2021ZT01), Beijing Nova Program from Beijing Municipal Science and Technology Commission (Grant No. 20230484433), Beijing University of Posts and Telecommunications Excellent Ph.D. Students Foundation (Grant No. CX20241078), and Beijing Natural Science Foundation (Undergraduate Program) (Grant No. QY24218). We gratefully acknowledge HZWTECH for providing computation facilities.

First-principles insights into NaMgPO3S oxysulfide solid electrolyte

Jian Sun(孙健)1,2, Shaohui Ding(丁少辉)2, Daquan Yang(杨大全)2,†, Kan Zhang(张侃)1, and Huican Mao(毛慧灿)1,‡   

  1. 1 Department of Materials Science, Key Laboratory of Automobile Materials, MOE and International Center of Future Science, Jilin University, Changchun 130012, China;
    2 State Key Laboratory of Information Photonics and Optical Communications, and School of Information and Communication Engineering, Beijing University of Posts and Telecommunications, Beijing 100876, China
  • Received:2025-04-13 Revised:2025-07-01 Accepted:2025-07-18 Published:2026-01-31
  • Contact: Daquan Yang, Huican Mao E-mail:ydq@bupt.edu.cn;hcmao@jlu.edu.cn
  • Supported by:
    Project supported by the National Natural Science Foundation of China (Grant Nos. 22473010, 22303114, and 12474372), the Fundamental Research Funds for the Central Universities, Jilin University, the National Key Research and Development Program of China (Grant No. SQ2023YFB2805600), the Natural Science Foundation of Beijing Municipality (Grant No. Z210004), the Fund from the State Key Laboratory of Information Photonics and Optical Communications (Grant No. IPOC2021ZT01), Beijing Nova Program from Beijing Municipal Science and Technology Commission (Grant No. 20230484433), Beijing University of Posts and Telecommunications Excellent Ph.D. Students Foundation (Grant No. CX20241078), and Beijing Natural Science Foundation (Undergraduate Program) (Grant No. QY24218). We gratefully acknowledge HZWTECH for providing computation facilities.

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摘要： The development of high-performance solid electrolytes is pivotal for advancing solid-state battery technologies. In this work, we design an oxysulfide-based solid electrolyte NaMgPO$_{3}$S by combining bond valence theory and density functional theory calculations. The material features a wide band gap of 4.0 eV and a considerable reduced Na$^{+}$ migration barrier of 0.44 eV, a 1.26-eV decrease compared to pristine NaMgPO$_{4}$ ($\sim 1.70$ eV). Ab initio molecular dynamics simulations further reveal significantly enhanced ionic conductivity in the oxysulfide-based system compared to the pristine oxide structure. In addition, the calculated decomposition energy indicates that the modified material exhibits good moisture stability. Our findings suggest that sulfur-doping strategy can simultaneously achieve improved ionic conductivity and high moisture stability in oxide solid electrolytes, which could pave the way for designing high-performance solid electrolytes.

关键词: solid electrolytes, first-principles calculations, element doping

Abstract: The development of high-performance solid electrolytes is pivotal for advancing solid-state battery technologies. In this work, we design an oxysulfide-based solid electrolyte NaMgPO$_{3}$S by combining bond valence theory and density functional theory calculations. The material features a wide band gap of 4.0 eV and a considerable reduced Na$^{+}$ migration barrier of 0.44 eV, a 1.26-eV decrease compared to pristine NaMgPO$_{4}$ ($\sim 1.70$ eV). Ab initio molecular dynamics simulations further reveal significantly enhanced ionic conductivity in the oxysulfide-based system compared to the pristine oxide structure. In addition, the calculated decomposition energy indicates that the modified material exhibits good moisture stability. Our findings suggest that sulfur-doping strategy can simultaneously achieve improved ionic conductivity and high moisture stability in oxide solid electrolytes, which could pave the way for designing high-performance solid electrolytes.

Key words: solid electrolytes, first-principles calculations, element doping

中图分类号:  (Molecular dynamics calculations (Car-Parrinello) and other numerical simulations)

  • 71.15.Pd
74.20.Pq (Electronic structure calculations) 31.15.A- (Ab initio calculations) 31.15.xw (Valence bond calculations)