Revealing Charge Transport Mechanisms in Li2S2 for Li-Sulfur Batteries.

Title Revealing Charge Transport Mechanisms in Li2S2 for Li-Sulfur Batteries.
Authors Z. Liu; P.B. Balbuena; P.P. Mukherjee
Journal J Phys Chem Lett
DOI 10.1021/acs.jpclett.6b03063

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 (CBM). 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 (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. The electronic conductivity related to p(+) diffusion is dependent on temperature, and high temperatures are preferred to increase the conductivity.

Citation Z. Liu; P.B. Balbuena; P.P. Mukherjee.Revealing Charge Transport Mechanisms in Li2S2 for Li-Sulfur Batteries.. J Phys Chem Lett. 2017;8(7):13241330. doi:10.1021/acs.jpclett.6b03063

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See more Sulfur products. Sulfur (or Sulphur) (atomic symbol: S, atomic number: 16) is a Block P, Group 16, Period 3 element with an atomic radius of 32.066. Sulfur Bohr ModelThe number of electrons in each of Sulfur's shells is 2, 8, 6 and its electron configuration is [Ne] 3s2 3p4. In its elemental form, sulfur has a light yellow appearance. The sulfur atom has a covalent radius of 105 pm and a Van der Waals radius of 180 pm. In nature, sulfur can be found in hot springs, meteorites, volcanoes, and as galena, gypsum, and epsom salts. Sulfur has been known since ancient times but was not accepted as an element until 1777, when Antoine Lavoisier helped to convince the scientific community that it was an element and not a compound.

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