Open AccessStructural and electronic properties of LiMnO2 doped with transition metals: A first-principles study
Author(s) -
tawat Chaiyaocha,
Worasak Sukkabot
Publication year - 2021
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/2145/1/012035
Subject(s) - transition metal , dopant , doping , materials science , electronic structure , fermi level , atomic orbital , lithium (medication) , condensed matter physics , chemical physics , chemistry , computational chemistry , optoelectronics , electron , physics , medicine , biochemistry , quantum mechanics , endocrinology , catalysis
A spin density functional calculations of structural and electronic properties of LiMnO 2 doped with several transition metals (Sc, V and Tc) are reported. The physical properties of LiMnO 2 material are sensitive with the transition-metal dopants. Transition metal dopants enhance the lattice parameters and volumes, thus increasing the Li diffusion channel. The computations underscore that d orbitals of transition metals are located around the Fermi level. V doping in LiMnO 2 demonstrates the enhancement in the electronic conductivity due to the volumetric expansion. Finally, these results deliver a valuable information for the transition-metal doped LiMnO 2 cathode materials to improve the performance of lithium batteries.