Charge Transfer Band Gap as an Indicator of Hysteresis in Li-Disordered Rock Salt Cathodes for Li-Ion Batteries

, and study their charge compensation mechanism through the uptake and removal of Li via an arsenal of analytical techniques. We show that the different voltage hysteresis with Ni or Mn substitution is due to the different reduction potential for anionic redox. We rationalized such a finding by DFT calculations and propose this phenomenon to be nested in the smaller charge transfer band gap of the Ni-based compounds compared to that of the Mn ones. Altogether, these findings provide vital guidelines for designing high-capacity disordered rock salt cathode materials based on anionic redox activity for the next generation of Li ion batteries.