Improving
the stability of lithium-rich cathode materials is important
in refining the overall performance of lithium-ion batteries. Here,
we have proposed doping of different metal atoms such as K+, Ca2+, Cd2+, and Al3+ in different
sites of Li1.2Ni0.2Mn0.6O2, and we have investigated their structural and electronic properties
using first-principles calculations. We found that the Ni ions in
the pristine Li1.2Ni0.2Mn0.6O2 structure maintained the +3 oxidation state for a longer
time and resulted in the structural deformation during the long cycling
process. Whereas, the Ni ions in the Cd-, K-, and Ca-doped Li1.2Ni0.2Mn0.6O2 structure
are in the +3 oxidation state for a very short time, compared to the
pristine system. Our density functional theory (DFT) results show
that the doping of the Cd ion in the Ni site of Li1.2Ni0.2Mn0.6O2 is the most suitable one,
because it inhibits structural change, decreases the formation energy,
and suppresses the Jahn–Teller distortion, compared with the
pristine system and other dopant atoms. This theoretical study gives
new insight about doping strategy and will help in improving the electrochemical
performance of Li-rich cathode materials.