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Title: Revealing Charge Transport Mechanisms in Li 2 S 2 for Li–Sulfur Batteries

Abstract

Besides lithium sulfide (Li 2S), lithium persulfide (Li 2S 2) is another solid discharge product in lithium-sulfur (Li-S) batteries. Revealing the charge transport mechanism in the discharge products is important for developing an effective strategy to improve the performance of Li-S batteries. Li 2S 2 cannot transport free electrons due to its wide bandgap between the valence band maximum (VBM) and conduction band minimum (VBM). However, electron polarons (p -) and hole polarons (p +) can appear in solid Li 2S 2 due to the unique molecular orbital structure of the S 2 2- anion. The thermodynamic and kinetic properties of native defects are investigated. It is found that negatively charged Li vacancies (V Li-) and p + are the main native defects with a low formation energy of 0.77 eV. The predominant charge carrier is p + because p + has a high mobility. Thus, the electronic conductivity related to p + diffusion is dependent on temperature, and high temperatures are preferred to increase the conductivity.

Authors:
 [1]; ORCiD logo [1]; ORCiD logo [1]
  1. Texas A & M Univ., College Station, TX (United States). Dept. of Mechanical Engineering and Dept. of Chemical Engineering
Publication Date:
Research Org.:
Texas A & M Univ., College Station, TX (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1430632
Grant/Contract Number:  
EE0006832
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 8; Journal Issue: 7; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
25 ENERGY STORAGE; 36 MATERIALS SCIENCE

Citation Formats

Liu, Zhixiao, Balbuena, Perla B., and Mukherjee, Partha P. Revealing Charge Transport Mechanisms in Li 2 S 2 for Li–Sulfur Batteries. United States: N. p., 2017. Web. doi:10.1021/acs.jpclett.6b03063.
Liu, Zhixiao, Balbuena, Perla B., & Mukherjee, Partha P. Revealing Charge Transport Mechanisms in Li 2 S 2 for Li–Sulfur Batteries. United States. doi:10.1021/acs.jpclett.6b03063.
Liu, Zhixiao, Balbuena, Perla B., and Mukherjee, Partha P. Mon . "Revealing Charge Transport Mechanisms in Li 2 S 2 for Li–Sulfur Batteries". United States. doi:10.1021/acs.jpclett.6b03063. https://www.osti.gov/servlets/purl/1430632.
@article{osti_1430632,
title = {Revealing Charge Transport Mechanisms in Li 2 S 2 for Li–Sulfur Batteries},
author = {Liu, Zhixiao and Balbuena, Perla B. and Mukherjee, Partha P.},
abstractNote = {Besides lithium sulfide (Li2S), lithium persulfide (Li2S2) is another solid discharge product in lithium-sulfur (Li-S) batteries. Revealing the charge transport mechanism in the discharge products is important for developing an effective strategy to improve the performance of Li-S batteries. Li2S2 cannot transport free electrons due to its wide bandgap between the valence band maximum (VBM) and conduction band minimum (VBM). However, electron polarons (p-) and hole polarons (p+) can appear in solid Li2S2 due to the unique molecular orbital structure of the S22- anion. The thermodynamic and kinetic properties of native defects are investigated. It is found that negatively charged Li vacancies (VLi-) and p+ are the main native defects with a low formation energy of 0.77 eV. The predominant charge carrier is p+ because p+ has a high mobility. Thus, the electronic conductivity related to p+ diffusion is dependent on temperature, and high temperatures are preferred to increase the conductivity.},
doi = {10.1021/acs.jpclett.6b03063},
journal = {Journal of Physical Chemistry Letters},
number = 7,
volume = 8,
place = {United States},
year = {Mon Mar 06 00:00:00 EST 2017},
month = {Mon Mar 06 00:00:00 EST 2017}
}

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Cited by: 10 works
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