极化子
带隙
化学物理
离子
电导率
硫黄
锂(药物)
材料科学
导带
电子
硫化物
载流子
热传导
扩散
动能
化学
物理化学
光电子学
热力学
物理
内分泌学
复合材料
有机化学
冶金
医学
量子力学
作者
Zhixiao Liu,Perla B. Balbuena,Partha P. Mukherjee
标识
DOI:10.1021/acs.jpclett.6b03063
摘要
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 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. The electronic conductivity related to p+ diffusion is dependent on temperature, and high temperatures are preferred to increase the conductivity.
科研通智能强力驱动
Strongly Powered by AbleSci AI