Defects and dopant properties of SrSnO3 compound: A computational study

Freitas, Sabrina M. de; Júnior, Gilberto J.B.; Santos, Ricardo D.S.; Rezende, Marcos V. dos S.

doi:10.1016/j.cocom.2019.e00411

Cited by 26 publications

(18 citation statements)

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“…Analyzing the experimental results reported and the recent works on other materials [ 29,31–38 ] indicates that the atomistic modeling technique works well. We use this technic for examining the relative energies of substitution of trivalent RE dopant at K, Ba/Sr, and P host sites in KMPO 4 , knowing that charge compensating mechanisms are needed and all possible schemes, using Kröger−Vink notation, [ 27 ] were considered, and are summarized and shown in Table 3 .…”

Section: Resultsmentioning

confidence: 87%

The Trivalent Rare‐Earth Dopant in the KBaPO₄ and KSrPO₄ Compounds: An Atomistic Simulation Study

Junior

Rezende

2021

Physica Status Solidi (b)

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KBaPO4 and KSrPO4 phosphates belong to an important group of luminescent materials that have a wide range of optical applications when doped with trivalent rare‐earth (RE) ions. An atomistic simulation technique based on lattice energy minimization is used to examine the intrinsic defect process and the incorporation of a variety of trivalent RE (RE = Yb3+, Dy3+, Tb3+, Sm3+, Pr3+, and Ce3+) dopant ions in KBaPO4 and KSrPO4. Calculations suggest that intrinsic defects such as the K’M antisite and K Frenkel are favorable, and also that the RE ions preferentially occupy divalent host sites in both structures. The K’Ba and K’Sr antisite defects are the most favorable charge compensation defect in KBaPO4 and KSrPO4, respectively. Structural and local changes caused by trivalent dopants are also investigated.

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Section: Resultsmentioning

confidence: 87%

The Trivalent Rare‐Earth Dopant in the KBaPO₄ and KSrPO₄ Compounds: An Atomistic Simulation Study

Junior

Rezende

2021

Physica Status Solidi (b)

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“… 42 From the earlier reports, the formation of intermediate energy levels within the forbidden gap and order-disorder parameters present in the host matrix could decrease the optical band gap value. 34 The band gap ( E g ) is affected by the synthesis process, surface morphology, temperature (calcination), and pH of the precursors. The oxygen vacancies, impurities/dopants, or distortions might create an additional energy level in the forbidden energy bands of stannates.…”

Section: Resultsmentioning

confidence: 99%

“…In the ABO 3 structure, doping at the B site enhances the photoactivity. 34 However, more works on transition, RE, and semimetals are recorded but indium-doped SrSnO 3 for DSSC applications is seldom studied and reported.…”

Section: Introductionmentioning

confidence: 99%

Tuning of Structural and Magnetic Properties of SrSnO₃ Nanorods in Fabrication of Blocking Layers for Enhanced Performance of Dye-Sensitized Solar Cells

2022

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Perovskite-based SrSnO 3 nanostructures doped with indium are prepared via a facile chemical precipitation method. Prepared nanostructures are used to assemble the dye-sensitized solar cells (DSSCs), and their photovoltaic response and electrochemical impedance spectra are measured. The synthesized samples are subjected to structural, morphological, optical, and magnetic properties. The X-ray diffraction pattern confirms the single-phase orthorhombic (Pbnm) perovskite structure. Local structural and phonon mode variations are examined by Raman spectra. Electron micrographs disclose the nanorods. The elements (Sr, Sn, O, and In) and the existence of oxygen vacancies are identified by X-ray photoelectron spectroscopy analysis. Surface area analysis demonstrates the higher surface area (11.8 m 2 /g) for SrSnO 3 nanostructures. Optical absorption spectra confirm the good optical behavior in the ultraviolet region. The multicolor emission affirms the presence of defects/vacancies present in the synthesized samples. The appearance of interesting ferromagnetic behavior in the prepared samples is due to the presence of F-center exchange interactions. Under the irradiation (1000 W/m 2 ) of simulated sunlight, the DSSC fabricated by 3% In-doped SrSnO 3 exhibits the highest η of 5.68%. Hence, the blocking layers prepared with pure and indium-doped samples could be the potential candidates for DSSC applications.

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“…Regarding theoretical methods to approach these mechanisms, it is well-known that atomistic simulations constitute a powerful tool to study physicochemical properties of compounds, as well as other processes such as transport, defect chemistry, mechanical stability, and electronic properties. − Density functional theory (DFT) is equally efficient to study the ground-state properties of small system compounds. ,− Force-field-based static simulations are useful to study the formation, defect energetics, and optimal migration path of ions within a given lattice structure. − Large-scale molecular dynamics (MD) simulations are suitable for predictions (or replication) of transport properties in large systems. ,,, The electronic band structure, density of states (DOS), complex dielectric function, optical absorption, and the infrared and Raman spectra of pristine SrSnO 3 were investigated by DFT computations . Reported results agreed well with experimental observations of these properties.…”

Section: Introductionmentioning

confidence: 99%

“…Reported results agreed well with experimental observations of these properties. The defect formation was studied using static simulations of various dopants in SrSnO 3 . , These results provided an incorporation mechanism point of view, a reasonable doping strategy for reduction of the energy gap with implication in photocatalytic activities. , …”

Section: Introductionmentioning

confidence: 99%

Strontium Stannate as an Alternative Anode Material for Li-Ion Batteries

et al. 2021

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Although strontium stannate (SrSnO 3 ) has been considered as an anode for Li-ion batteries, a deep understanding of its Li-ion transport properties remains lacking. In this work, the structural, electronic, mechanical, and transport properties of SrSnO 3 are explored using density functional theory and force-field-based simulations. Our results show that the norm-conserving approximation is particularly accurate for reproducing the lattice parameters and electronic structure of SrSnO 3 . SrSnO 3 exhibits an indirect energy gap of ∼3.0 eV, in agreement with the experiment. SrSnO 3 is a mechanically stable and a quasi-brittle material that is also more isotropic with respect to the volume change than the shape change. Defect energy simulations reveal a low energetic cost for the Li-ion incorporation mechanism proposed, which is beneficial for its potential application as an electrode material. A comparison of the Li-ion transport properties of Li-doped mono-and nanocrystalline SrSnO 3 samples reveals that the nanocrystalline material exhibits a lower diffusion activation energy of ∼0.28 eV and higher diffusivity at operative temperature. The understanding and properties illustrated in this work open an avenue for the consideration of SrSnO 3 as a potential candidate to be used as an anode for Li-ion batteries.

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Defects and dopant properties of SrSnO3 compound: A computational study

Cited by 26 publications

References 50 publications

The Trivalent Rare‐Earth Dopant in the KBaPO₄ and KSrPO₄ Compounds: An Atomistic Simulation Study

The Trivalent Rare‐Earth Dopant in the KBaPO₄ and KSrPO₄ Compounds: An Atomistic Simulation Study

Tuning of Structural and Magnetic Properties of SrSnO₃ Nanorods in Fabrication of Blocking Layers for Enhanced Performance of Dye-Sensitized Solar Cells

Strontium Stannate as an Alternative Anode Material for Li-Ion Batteries

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Defects and dopant properties of SrSnO3 compound: A computational study

Cited by 26 publications

References 50 publications

The Trivalent Rare‐Earth Dopant in the KBaPO4 and KSrPO4 Compounds: An Atomistic Simulation Study

The Trivalent Rare‐Earth Dopant in the KBaPO4 and KSrPO4 Compounds: An Atomistic Simulation Study

Tuning of Structural and Magnetic Properties of SrSnO3 Nanorods in Fabrication of Blocking Layers for Enhanced Performance of Dye-Sensitized Solar Cells

Strontium Stannate as an Alternative Anode Material for Li-Ion Batteries

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The Trivalent Rare‐Earth Dopant in the KBaPO₄ and KSrPO₄ Compounds: An Atomistic Simulation Study

The Trivalent Rare‐Earth Dopant in the KBaPO₄ and KSrPO₄ Compounds: An Atomistic Simulation Study

Tuning of Structural and Magnetic Properties of SrSnO₃ Nanorods in Fabrication of Blocking Layers for Enhanced Performance of Dye-Sensitized Solar Cells