Effects of doping on the electronic properties of LiFePO4: A first-principles investigation

被引：78

作者：

Xu, Jing ^{[1
]}

Chen, Gang ^{[1
]}

机构：

[1] Harbin Inst Technol, Dept Appl Chem, Harbin 150001, Peoples R China

来源：

PHYSICA B-CONDENSED MATTER | 2010年 / 405卷 / 03期

基金：

美国国家科学基金会;

关键词：

LiFePO4; Doping; Density functional theory; ELECTROCHEMICAL PROPERTIES; CATHODE MATERIAL; LITHIUM; CONDUCTIVITY; FLUORINE;

D O I：

10.1016/j.physb.2009.05.035

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Electronic structures of pure and doped LiFePO4 have been thoroughly investigated by first-principles calculations. The effects of doping at either cation or anion sites of LiFePO4 on both crystal structure and electronic structure were mainly presented. Such ions doping did not change significantly the crystal structure of LiFePO4, except slightly altered the lattice parameters and unit cell volume. It has been found that LiFePO4 was most affected by F ion doping at O site with the narrowest band gap, followed by Mn ion doping at Fe site, and Na ion doping at Li site. The calculated results indicate that appropriate ion doping in LiFePO4 could improve its electronic conductivity. (C) 2009 Elsevier B.V. All rights reserved.

引用

页码：803 / 807

页数：5

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