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• W2063083904 abstract "As a first step toward optimizing solid-state electrolyte materials, we have constructed realistic models of various types of isolated defects in crystalline ${text{Li}}_{3}{text{PO}}_{4}$ involving O vacancies and N and Si dopants, and have used first-principles calculational methods to study their effects on the production and migration of mobile Li ions. We find that mobile Li-ion vacancies are stabilized by removing oxygen from the lattice, which, in turn, causes the rebonding of nearby phosphate groups to form ${text{O}}_{3}{text{P-O-PO}}_{3}$ (POP) structures embedded in the crystal. In the presence of nitrogen in the system, the POP structures can be further stabilized by replacing the bridging oxygen with nitrogen. We examine the electronic and geometric structures of these stable POP and ${text{O}}_{3}{text{P-N-PO}}_{3}$ (PNP) defects which are prototypes of chain structures found in thin-film lithium phosphorus oxynitride (LiPON) electrolytes. We also find that mobile interstitial Li ions are stabilized by N or Si dopants substituting for O or P host ions and forming ${text{PO}}_{3}text{N}$ or ${text{SiO}}_{4}$ defects, respectively. In all of these cases, the defect not only stabilizes extrinsic mobile ions but also provides traps for the ions to escape into the bulk regions of the crystal by as much as 1.5 eV for the vacancies and 0.9 eV for the interstitials. On the other hand, migration barriers for diffusion steps near the defects are as small as 0.4--0.6 eV for the vacancies and 0.2--0.3 eV for the interstitials. Extrapolating our results to crystals with appreciable concentrations of defects, we find that our results compare favorably with experimental migration energies reported in the literature." @default.
• W2063083904 created "2016-06-24" @default.
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• W2063083904 date "2008-11-04" @default.
• W2063083904 modified "2023-09-26" @default.
• W2063083904 title "Effects of O vacancies and N or Si substitutions on<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msup><mml:mrow><mml:mtext>Li</mml:mtext></mml:mrow><mml:mo>+</mml:mo></mml:msup></mml:mrow></mml:math>migration in<mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML display=inline><mml:mrow><mml:msub><mml:mrow><mml:mtext>Li</mml:mtext></mml:mrow><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mrow><mml:mtext>PO</mml:mtext></mml:mrow><mml:mn>4</mml:mn></…" @default.
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• W2063083904 doi "https://doi.org/10.1103/physrevb.78.174301" @default.
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