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Modeling of the Electronic Properties of M-Doped Supercells (М = Zr, Nb) with a Monoclinic Structure For Lithium-Ion Batteries
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Modeling of the Electronic Properties of M-Doped Supercells (М = Zr, Nb) with a Monoclinic Structure For Lithium-Ion Batteries
Annotation
PII
S0544126924010041-1
Publication type
Article
Status
Published
Authors
M. M. Asadov 
Affiliation:
Institute of Physics of the Ministry of Science and Education of Azerbaijan
Khazar University
V. F. Lukichev
Affiliation: Valiev Physics and Technology Institute of the Russian Academy of Sciences
Edition
Volume 53 Issue number 1
Pages
39-50
Abstract
The T–x phase diagram of the quasi-binary system Li2O–TiO2 was refined and the isothermal cross section of the ternary Li–Ti–O system at 298 K was constructed. The equilibrium phase regions of Li–Ti–O in the solid state are determined with the participation of boundary binary oxides and four intermediate ternary compounds Li4TiO4, Li2TiO3, Li4Ti5O12 and Li2Ti3O7. Using the density functional theory (DFT LSDA) method, the formation energies of the indicated ternary compounds of the Li2O–TiO2 system were calculated and the dependence of ΔfE on the composition was plotted. Ab initio modeling of supercells based on M-doped anode material based on the Li4Ti5O12 (LTO) compound with a monoclinic structure (m) was carried out. It has been shown that partial substitution of cations and oxygen in the m-LTO–M structure increases the efficiency of a lithium-ion battery (LIB) both by stabilizing the structure and by increasing the diffusion rate of Li+. Due to the contribution of d-orbitals (Zr4+-4d, Nb3+-4d orbitals) to the exchange energy, partial polarization of electronic states occurs and the electronic conductivity of m-LTO–M increases. The formation of oxygen vacancies in the m-LTO–M crystal lattice, as in binary oxides, can create donor levels and improve the transport of Li+ and electrons. M-doping of the m-LTO structure by replacing cations, in particular lithium, with Zr or Nb atoms noticeably reduces the band gap (Eg) of m-LTO–M supercells. In this case, in the m-LTO–M band structure, the Fermi level shifts to the conduction band and the band gap narrows. Decreasing the Eg value increases the electronic and lithium-ion conductivity of m-LTO–M supercells.
Keywords
DFT LSDA моделирование суперъячейка анодный материал Li4Ti5O12(LTO) моноклинная структура легирование Zr4+-4d Nb3+-4d орбитали зонная структура электронные свойства
Acknowledgment
The present work was partially supported by the Foundation for the Development of Science under the President of the Republic of Azerbaijan (project EİF-BGM-4-RFTFl/2017-21/05/l-M-07) and the Russian Foundation for Basic Research (project 18-57-06001 No. Az_a 2018)
Received
16.07.2024
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