Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mM mO4 olivine cathode material

doi:10.1007/s12598-020-01689-7

	Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mM mO4 olivine cathode material
	Cui, Zhi-Hong; Lu, Xue-Feng; Luo, Jian-Hua; Guo, Xin; Xue, Hong-Tao; Tang, Fu-Ling
刊名	Rare Metals
	2021-12-01
卷号	40 期号:12 页码:3512-3519
关键词	Cathodes Computation theory Density functional theory Electronic properties Energy gap Silicate minerals Silicon Stability Charge density difference Computational studies Electrode material Lithium Intercalation N-type semiconductors P type semiconductor Structural stabilities Structure stability
ISSN号	10010521
DOI	10.1007/s12598-020-01689-7
英文摘要	Abstract: First-principles computational studies under density functional theory (DFT) framework were used to investigate the structural stability, conductivity and voltage profile of LiFe1−nNnP1−mMmO4 (N, M = Si or S) electrode materials. It is found that the LiFeP7/8Si1/8O4 system has the most stable structure. After doping, the band gap values of the systems decrease gradually, and LiFe7/8S1/8PO4 system has a minimum band gap of 1.553 eV, attributed to the hybridization of the Fe-d and S-p orbital electrons. The LiFeP7/8S1/8O4 system demonstrates the characteristic of n-type semiconductor, and other doping systems have the feature of p-type semiconductor. Charge density difference maps show that the covalent property of Si–O bond is enhanced in the LiFeP7/8Si1/8O4 system. The average distance of Li and O atoms in the S doping systems increases from 0.21026 to 0.21486 and 0.21129 nm, respectively, indicating that doping broadens significantly the channel of Li ion de-intercalation in LiFe7/8S1/8PO4 and LiFeP7/8S1/8O4. Additionally, the results of lithium intercalation potential imply that the voltages of the doping systems fall into the range of 2.23–2.86 V. Graphic abstract: [Figure not available: see fulltext.] © 2021, Youke Publishing Co., Ltd.
WOS研究方向	Materials Science ; Metallurgy & Metallurgical Engineering
语种	英语
出版者	University of Science and Technology Beijing
WOS记录号	WOS:000622258500001
内容类型	期刊论文
源URL	[http://ir.lut.edu.cn/handle/2XXMBERH/150771]
专题	材料科学与工程学院省部共建有色金属先进加工与再利用国家重点实验室
作者单位	State Key Laboratory of Advanced Processing and Recycling of Non-ferrous Metal, Department of Materials Science and Engineering, Lanzhou University of Technology, Lanzhou; 730050, China
推荐引用方式 GB/T 7714	Cui, Zhi-Hong,Lu, Xue-Feng,Luo, Jian-Hua,et al. Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mM mO4 olivine cathode material[J]. Rare Metals,2021,40(12):3512-3519.
APA	Cui, Zhi-Hong,Lu, Xue-Feng,Luo, Jian-Hua,Guo, Xin,Xue, Hong-Tao,&Tang, Fu-Ling.(2021).Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mM mO4 olivine cathode material.Rare Metals,40(12),3512-3519.
MLA	Cui, Zhi-Hong,et al."Structure stability, electronic property and voltage profile of LiFe1−nNnP1−mM mO4 olivine cathode material".Rare Metals 40.12(2021):3512-3519.