AUTHOR=Gao Yumei , Yuan Wangran , Dou Xinqi 

TITLE=Improvement of the High-Performance Al-Doped LiNi1/3Co1/3Mn1/3O2 Cathode Material for New Electro-Optical Conversion Devices

JOURNAL=Frontiers in Physics

VOLUME=9

YEAR=2021

URL=https://www.frontiersin.org/journals/physics/articles/10.3389/fphy.2021.731851

DOI=10.3389/fphy.2021.731851

ISSN=2296-424X

ABSTRACT=<p>The ternary cathode material LiNi<sub>1/3</sub>Co<sub>1/3</sub>Mn<sub>1/3</sub>O<sub>2</sub> has been extensively focused on as the power sources for new electro-optical conversion devices and lithium-ion batteries. To improve the electrochemical performance, Al doping is one of the effective strategies. Based on the density functional theory of first-principles, the band gap, volume, partial density of states, lithiation formation energy, electron density difference, and electrons’ potential energy of Li<sub>1.0-<italic>x</italic></sub>Al<sub><italic>x</italic></sub>Ni<sub>1/3</sub>Co<sub>1/3</sub>Mn<sub>1/3</sub>O<sub>2</sub> were simulated and analyzed with Materials Studio, Nanodcal and Matlab. Results show that Li<sub>0.9</sub>Al<sub>0.1</sub>Ni<sub>1/3</sub>Co<sub>1/3</sub>Mn<sub>1/3</sub>O<sub>2</sub> has a better conductivity and cycling capability. The potential energy maps of Li<sub>1.0-<italic>x</italic></sub>Al<sub><italic>x</italic></sub>Ni<sub>1/3</sub>Co<sub>1/3</sub>Mn<sub>1/3</sub>O<sub>2</sub> simulated in Matlab indicate that the rate capability of LiNi<sub>1/3</sub>Co<sub>1/3</sub>Mn<sub>1/3</sub>O<sub>2</sub> is promoted after Al doping. Our theoretical advice could be an important choice for the power application of new optoelectronic devices. In addition, our methods could provide some theoretical guidance for the subsequent electrochemical performance investigations on doping of optoelectronic devices or lithium-ion battery materials.</p>