Ln3+ doping in CaYAl3O7 and luminescence concentration quenching studied via a new computer modelling strategy

Bispo, Giordano Frederico da Cunha; Jackson, Robert A.; Macedo, Zélia Soares; Valério, Mário E.G.

doi:10.1016/j.optmat.2019.04.036

Cited by 9 publications

(2 citation statements)

References 17 publications

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“…During the geometry optimizations and defect energetics computations, the Broyden–Fletcher–Goldfarb–Shanno algorithm was adopted to update the cell parameters and atomic positions . This procedure has been widely used to give accurate predictions regarding defect formation in solid-state materials. ,,− …”

Section: Methodsmentioning

confidence: 99%

Na- and K-Doped Li₂SiO₃ as an Alternative Solid Electrolyte for Solid-State Lithium Batteries

2020

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The search for high-performance solid electrolyte materials with the potential to increase the safety and energy density of next-generation Li-ion batteries is becoming ever more important for the electrification of transport and grid-scale energy storage. In this study, molecular dynamics simulations are used to study ion transport in Na- and K-doped Li2SiO3 as a potential material for future solid-state lithium batteries. Lattice statics calculations are also used to determine the defect energetics of this system, which reveal the ease with which Li2SiO3 can store Na and K. Our calculations reveal low defect formation energies of 0.07 and 1.95 eV for Na and K doping of Li2SiO3, respectively. Room-temperature Li-ion diffusion in Li2SiO3 is significantly enhanced by the inclusion of a low concentration of Na (1 mol %) with a notably low activation energy of 0.34 eV, compared with 0.48 eV for the undoped system. Alternatively, at higher dopant concentrations in excess of 3 mol %, it is K doping that results in an enhancement in Li-ion diffusion rather than Na doping. Our results highlight the potential of doped Li2SiO3 as a solid electrolyte material for Li-ion batteries and encourage further experimental verification of these promising findings.

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Section: Methodsmentioning

confidence: 99%

Na- and K-Doped Li₂SiO₃ as an Alternative Solid Electrolyte for Solid-State Lithium Batteries

2020

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“…They are based on interatomic potentials and energy minimization of the lattice that represents a great gain in defect studies, although some optical and electronic properties are not accessible in this approach. The accuracy of methodology has been successfully testified by several works in literature [25][26][27][28][29][30][31][32]. They provide information to help experimental techniques, i.e.…”

Section: Introductionmentioning

confidence: 99%

Computational modelling of intrinsic defects in the orthosilicates Y₂SiO₅ and Lu₂SiO₅

Santos

Freire

Bispo

et al. 2019

J. Phys.: Condens. Matter

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Atomistic computer modelling techniques were applied to study the intrinsic defects in the Y2SiO5 (YSO) and Lu2SiO5 (LSO) structures at 0 and 300 K temperatures. The approach used is based on the interatomic potentials model and lattice energy minimization. A set of potential parameters were obtained by empirical adjustment and reproduced the lattice parameters with values better than 0.98% and 2.24% for YSO and LSO, respectively. Intrinsic defects were performed using the well-known Mott-Littleton method. Two conditions were adopted to calculate defects: for unbonded condition, point defects (vacancies and interstitials) were calculated without possible interactions with each other; for bounded condition, point defects interact with each other through coulomb and short-range potentials. All possible configurations were tested for Frenkel and Schottky defects in unbounded condition and only the most favourable defect configuration was considered in bounded condition. Oxygen Frenkel type is the most favourable energetic defect in both structures at both temperatures. Bounded defects calculations showed that oxygen vacancy and interstitial located in first coordinate sphere have the lowest solution energy values for LSO. However, the most favourable defect positions are further apart in the YSO structure. The bounded condition was most favourable decreasing the energetic costs of the defect for all cases demonstrating that the interaction of O Frenkel pair should be consider in future works.

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Effective regulation of upconversion luminescence in NaErF4 and NaErF4@SiO2 core-shell particles

Chen

Gao

Wang

et al. 2022

Ceramics International

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Ln3+ doping in CaYAl3O7 and luminescence concentration quenching studied via a new computer modelling strategy

Cited by 9 publications

References 17 publications

Na- and K-Doped Li₂SiO₃ as an Alternative Solid Electrolyte for Solid-State Lithium Batteries

Na- and K-Doped Li₂SiO₃ as an Alternative Solid Electrolyte for Solid-State Lithium Batteries

Computational modelling of intrinsic defects in the orthosilicates Y₂SiO₅ and Lu₂SiO₅

Effective regulation of upconversion luminescence in NaErF4 and NaErF4@SiO2 core-shell particles

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Ln3+ doping in CaYAl3O7 and luminescence concentration quenching studied via a new computer modelling strategy

Cited by 9 publications

References 17 publications

Na- and K-Doped Li2SiO3 as an Alternative Solid Electrolyte for Solid-State Lithium Batteries

Na- and K-Doped Li2SiO3 as an Alternative Solid Electrolyte for Solid-State Lithium Batteries

Computational modelling of intrinsic defects in the orthosilicates Y2SiO5 and Lu2SiO5

Effective regulation of upconversion luminescence in NaErF4 and NaErF4@SiO2 core-shell particles

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Product

Resources

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Na- and K-Doped Li₂SiO₃ as an Alternative Solid Electrolyte for Solid-State Lithium Batteries

Na- and K-Doped Li₂SiO₃ as an Alternative Solid Electrolyte for Solid-State Lithium Batteries

Computational modelling of intrinsic defects in the orthosilicates Y₂SiO₅ and Lu₂SiO₅