Dataset Information

Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y₃GaO₆.

ABSTRACT: We have studied alkaline-earth-metal-doped Y₃GaO₆ as a new family of oxide-ion conductor. Solid solutions of Y₃GaO₆ and 2% -Ca²⁺-, -Sr²⁺-, and -Ba²⁺-doped Y₃GaO₆, i.e., Y_(3-0.06)M_0.06GaO_6-? (M = Ca²⁺, Sr²⁺, and Ba²⁺), were prepared via a conventional solid-state reaction route. X-ray Rietveld refined diffractograms of all the compositions showed the formation of an orthorhombic structure having the Cmc2₁ space group. Scanning electron microscopy (SEM) images revealed that the substitution of alkaline-earth metal ions promotes grain growth. Aliovalent doping of Ca²⁺, Sr²⁺, and Ba²⁺ enhanced the conductivity by increasing the oxygen vacancy concentration. However, among all of the studied dopants, 2% Ca²⁺-doped Y₃GaO₆ was found to be more effective in increasing the ionic conductivity as ionic radii mismatch is minimum for Y³⁺/Ca²⁺. The total conductivity of 2% Ca-doped Y₃GaO₆ composition calculated using the complex impedance plot was found to be ?0.14 × 10^-3 S cm^-1 at 700 °C, which is comparable to many other reported solid electrolytes at the same temperature, making it a potential candidate for future electrolyte material for solid oxide fuel cells (SOFCs). Total electrical conductivity measurement as a function of oxygen partial pressure suggests dominating oxide-ion conduction in a wide range of oxygen partial pressure (ca. 10^-20-10^-4 atm). The oxygen-ion transport is attributed to the presence of oxygen vacancies that arise from doping and conducting oxide-ion layers of one, two-, or three-dimensional channels within the crystal structure. The oxide-ion migration pathways were analyzed by the bond valence site energy (BVSE)-based approach. Photoluminescence analysis, dilatometry, Fourier transform infrared (FTIR) spectroscopy, and scanning electron microscopy studies were also performed to verify the experimental findings.

SUBMITTER: Singh P

PROVIDER: S-EPMC7711709 | biostudies-literature | 2020 Dec

REPOSITORIES: biostudies-literature

ACCESS DATA

Publications

Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y3GaO6.

Singh Pragati P Pandey Raghvendra R Miruszewski Tadeusz T Dzierzgowski Kacper K Mielewczyk-Gryn Aleksandra A Singh Prabhakar P

ACS omega 20201116 47

We have studied alkaline-earth-metal-doped Y3GaO6 as a new family of oxide-ion conductor. Solid solutions of Y3GaO6 and 2% -Ca2+-, -Sr2+-, and -Ba2+-doped Y3GaO6, i.e., Y(3-0.06)M0.06GaO6-δ (M = Ca2+, Sr2+, and Ba2+), were prepared via a conventional solid-state reaction route. X-ray Rietveld refined diffractograms of all the composi ...[more]

PMID: 33283087

Similar Datasets

Project description:Strategies for designing remarkable nonlinear optical materials using excess electron compounds are well recognized in literature to enhance the applications of these compounds in nonlinear optics. In this study, density functional theory simulations are performed to study alkali and alkaline earth metal-doped benzocryptand using the B3LYP/6-31G+(d, p) level of theory. Vertical ionization energies (VIEs), reactivity parameters, interaction energies, and binding energies exposed the thermodynamic stability of these complexes. FMO analysis revealed that HOMO is located on alkali metals having polarized electrons, which are easy to excite. The doping strategy enhanced the charge transfer with low bandgap energy in the range of 0.68-2.23 eV, which is lower than that of the surface BC (5.50 eV). Also, the lower transition energies and higher oscillator strength indicate that these complexes exhibit excellent electronic and optical properties. Non-covalent interaction analysis suggested the presence of van der Waals interactions between dopants and surface. IR analysis provided information about the frequencies of stretching vibrations present in the complexes due to different bonds. UV-vis analysis revealed that all the newly designed excess electron complexes are transparent in the UV region and possessed maximum absorption in the visible and NIR region, ranging from 753.6 to 2150 nm, which is higher than the surface (244 nm). Thus, these complexes have a potential for high-performance NLO materials in the applications of optics. Natural bond orbital analysis (NBO), transition density matrix (TDM), electron density difference map (EDDM), and density of state (DOS) analyses were also performed to study the charge transfer properties. Moreover, these complexes possessed remarkable optoelectronic properties due to a significant increase in the isotropic linear polarizability (α iso) in the range of 629.59-1423.23 au. Further, these systems demonstrated an extraordinary large total first hyperpolarizability (β tl) in the range of 3695.55-910 706.43 au. The rationalization of hyperpolarizability by the two-level model reflected a noteworthy increase in β tl because of low transition energies (ΔE) and high transition dipole moment (Δμ). Thus, our results showed that alkali and alkaline earth metal-doped BC might be a competitor for efficient nonlinear optical properties with practical applications in the area of optoelectronics.

Dataset Information

Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y₃GaO₆.

Publications

Signature of Oxide-Ion Conduction in Alkaline-Earth-Metal-Doped Y<sub>3</sub>GaO<sub>6</sub>.

Similar Datasets

OmicsDI is part of the ELIXIR infrastructure

Tweets