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

Liu, Zhixiao; Balbuena, Perla B.; Mukherjee, Partha P.

doi:10.1021/acs.jpclett.6b03063

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

Journal Article · Mon Mar 06 00:00:00 EST 2017 · Journal of Physical Chemistry Letters

DOI:https://doi.org/10.1021/acs.jpclett.6b03063· OSTI ID:1430632

Liu, Zhixiao ^[1]; ^[2]; ^[2]

Texas A & M Univ., College Station, TX (United States). Dept. of Mechanical Engineering and Dept. of Chemical Engineering; Texas A&M University
Texas A & M Univ., College Station, TX (United States). Dept. of Mechanical Engineering and Dept. of Chemical Engineering

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 S₂^2- 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.

View Accepted Manuscript (DOE)

Research Organization:: Texas A & M Univ., College Station, TX (United States)

Sponsoring Organization:: USDOE Office of Energy Efficiency and Renewable Energy (EERE)

Grant/Contract Number:: EE0006832

OSTI ID:: 1430632

Journal Information:: Journal of Physical Chemistry Letters, Journal Name: Journal of Physical Chemistry Letters Journal Issue: 7 Vol. 8; ISSN 1948-7185

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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