Doping FePSe<sub>3</sub> with Mg and Ca ions: A Density Functional Theory Study
نویسندگان
چکیده
Abstract The electronic and structural characteristics of FePSe 3 doped with Mg Ca were investigated using density functional theory (DFT) computations as implemented in the Quantum Espresso simulation package. conductivities several alloys assessed terms states (DOS) band structure. At Fermi level, such as, Fe 1 P 2 Se 6 , 5 suggest that they are non-metallic. While metallic. have robust diffusion, according to analysis. Because its shorter bond length 2.67 Å, alloy has strongest ion diffusion into . It also highest gap 1.62 eV, followed by at 1.50 eV. As seen divalent ions 2+ /Ca prefer insertion site These potential materials for Magnesium batteries (MIB) Calcium (CIB) due their stability conductivity.
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ژورنال
عنوان ژورنال: IOP conference series
سال: 2023
ISSN: ['1757-899X', '1757-8981']
DOI: https://doi.org/10.1088/1755-1315/1178/1/012016