电解质
快离子导体
兴奋剂
密度泛函理论
离子电导率
电导率
材料科学
硫黄
离子键合
带隙
固溶体
无机化学
化学
离子
化学物理
物理化学
计算化学
电极
光电子学
有机化学
冶金
作者
Doaa Aasef Ahmed,Abdulkadir Kızılaslan,Mustafa Bahattin Çelik,Gregor B. Vonbun-Feldbauer,Tuğrul Çetіnkaya
标识
DOI:10.1016/j.electacta.2023.142872
摘要
Solid electrolytes are crucial in obtaining high safety standards and high energy densities in all-solid-state batteries (ASSBs). For ASSBs, it is essential to design solid electrolytes with high ionic conductivity. Herein, a density functional theory (DFT) study has been conducted to investigate the impact of substitutional sulfur doping into Li1.3Al0.3Ti1.7(PO4)3 (LATP) solid electrolyte which has a sodium superionic conductor (NaSICON) type crystal structure. A comprehensive study of the effect of sulfur doping on structural stability, Li-ion migration path, and electronic properties was carried out. DFT calculations indicate that sulfur doping locally improves the Li-ion migration kinetics which is accompanied by increased polyhedral volumes in the diffusion path. Moreover, experimental and computational studies were carried out on the electronic state of bare and sulfur-doped LATP. Band gap measurements performed by UV–Vis absorption analysis revealed that sulfur doping decreased the band gap from 2.35 eV to 2.10 eV in alignment with the theoretical calculations in which 1.83 eV was obtained in the most stable sulfur-doped configuration. Compared with bare-LATP, it has been validated that S@LATP has better ionic conductivity with reducing activation energy barrier as a solid electrolyte for all-solid-state batteries.
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