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p- and n-type Doping Effects on the Electrical and Ionic Conductivities of Li4Ti5O12 Anode Materials

Title
p- and n-type Doping Effects on the Electrical and Ionic Conductivities of Li4Ti5O12 Anode Materials
Author
이상욱
Keywords
INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; WAVE BASIS-SET; RECHARGEABLE BATTERIES; LITHIUM BATTERIES; SPINEL OXIDES; PERFORMANCE; TRANSITION; INSERTION; ELECTRODE
Issue Date
2018-07
Publisher
AMER CHEMICAL SOC
Citation
JOURNAL OF PHYSICAL CHEMISTRY C, v. 122, no. 27, page. 15155-15162
Abstract
We systematically investigated p- and n-type doping effects on the electrical conductivity of spine] Li4Ti5O12 (LTO) by designing theoretically stoichiometric Li11Ti13O32 (p-type) and Li10Ti14O32 (n-type) because LTO has a nonstoichiometric (Li)(8)[Li8/3Ti40/3]O-32 formula with the Fd3F (m) over bar space group. In this work, we present evidence that the electronic modification plays a fundamental role in the electrical conductivity of LTO, especially, n-type Li10Ti14O32, which has superior electrical conductivity compared to p- type Li11Ti13O32. We proposed a way to improve the electrical conductivity of pristine LTO by halogen ion doping, Li(4)Ti(5)O(12-x)Hal(x) (Hal: F, Cl, and Br), for an n-type doping effect. However, the substitution of halogen ions can enhance the electrical conductivity by mixing Ti4+/Ti3+ and impede the Li ion diffusion in the lattice. The larger size of Cl and Br increases the Li ion diffusion energy barrier with van der Waals repulsion. Therefore, our theoretical investigations of the effects of halogen doping on the electrical and ionic conductivities anticipate that the smaller sized F may be the most promising dopant for improving the performance of LTO.
URI
https://pubs.acs.org/doi/10.1021/acs.jpcc.8b03995http://repository.hanyang.ac.kr/handle/20.500.11754/119373
ISSN
1932-7447
DOI
10.1021/acs.jpcc.8b03995
Appears in Collections:
GRADUATE SCHOOL[S](대학원) > BIONANOTECHNOLOGY(바이오나노학과) > Articles
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