Ab initio study of the structural, electronic, optical and elastic properties of promising optoelectronic and thermoelectric compounds MgSc2X4 (X = S; Se)

Pham, Khang D.; Batouche, M.; Mohammed, D E Si; Seddik, T.; Vu, Tuan V.; Vo, Dat D.; Hieu, Nguyen N.; Khyzhun, O.Y.

doi:10.1016/j.jssc.2020.121763

Cited by 7 publications

(1 citation statement)

References 32 publications

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“…Material polarization and absorption are portrayed by ε 1 (ω) and ε 2 (ω), respectively [27]. ε 1 (ω) is calculated by using ε 2 (ω) by solving Kramers-Kronig equation [28] as given…”

Section: Optical Propertiesmentioning

confidence: 99%

Systematic investigation of magneto-electronic, structural, thermoelectric and optical properties of Nd2MgX4 (X = S, Se) compounds

Fida,

Aldaghfag,

Yaseen

et al. 2023

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The structural, magnetic, optoelectronic, and thermoelectric (TE) characteristics of Nd2MgX4 (X = S, Se) are determined by utilizing the density functional theory (DFT) based full potential linearized augmented plane wave (FP-LAPW) method as employed in WEIN2k code. The exchange and correlation energies along with Coulomb interactions are brought into consideration by employing local density of approximation with Hubbard model (LDA+U). Tolerance (τ) factor and formation enthalpy were utilized to confirm the stability of both spinels. τ values are 0.70 and 0.68, and formation enthalpy values are (ΔHf) are -3.34 eV and -2.19 eV for Nd2MgX4 (X = S, Se), respectively. For Nd2MgX4 (X = S, Se) metallic behavior is found in spin up case while considerable bandgaps are found in spin down with half metallic bandgap (Eg) values of 1.82 and 1.26 eV (in spin down), correspondingly. The calculated magnetic moment for Nd2MgX4 (X = S, Se) are 12.0008 μB and 12.0003 μB, respectively. Furthermore, optical features including refractive index n(ω), dielectric constant 𝜀𝜀(𝜔𝜔), reflectivity R(ω), optical conductivity σ(ω), absorption coefficient α(ω) and extinction coefficient k(ω) are computed. The maximum calculated real part of dielectric constant 𝜀𝜀1(𝜔𝜔) values for Nd2MgX4 (X = S, Se) are 9.2 and 10.8, respectively. For Nd2MgX4 (X = S, Se), σ(ω) has maximum value of 7642.9 at 6.6 and 7592.5 (Ω cm)-1 at 5.99 eV, respectively. The various temperature dependent thermoelectric (TE) parameters along with figure of merit (ZT) are determined to get full insight into the TE behavior for both compounds by using BoltzTraP code. The computed ZT value for Nd2MgSe4 is 0.81 at 800 K while Nd2MgS4 has ZT value of 0.80 at 800 K. Results showed that both spinels have potential in spintronics and in cooling industries.

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Section: Optical Propertiesmentioning

confidence: 99%

Systematic investigation of magneto-electronic, structural, thermoelectric and optical properties of Nd2MgX4 (X = S, Se) compounds

Fida,

Aldaghfag,

Yaseen

et al. 2023

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To Be or Not to Be – Is MgSc₂Se₄ a Mg‐Ion Solid Electrolyte?

Glaser,

Wei,

Indris

et al. 2023

Advanced Energy Materials

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Magnesium batteries offer promising potential as next‐generation sustainable energy‐storage solutions due to the high theoretical capacity of the magnesium metal anode. Facilitating dendrite‐free operation of metal anodes necessitates the development of solid electrolytes with high magnesium‐ion conductivity. While the chalcogenide spinel MgSc2Se4 is predicted to exhibit high magnesium ion mobility, unequivocal experimental evidence for magnesium ion conduction beyond short‐range motion is still missing. This study confirms magnesium‐ion transport in MgSc2Se4 through two independent electrochemical methods: electrochemical deposition of magnesium metal and reversible magnesium plating/stripping cycling. To overcome the difficulty of measuring the ionic conductivity of the mixed conducting MgSc2Se4 spinel, a pure ion conducting interlayer is employed in a symmetric transference cell. This approach effectively suppresses the electron transport, allowing accurate characterization of the ionic conductivity. The experimental results confirm a low migration barrier of (386 ± 24) meV for magnesium ion transport in MgSc2Se4 and demonstrate one of the best performances at room temperature among the reported inorganic magnesium solid electrolytes. The findings open a new door for exploring additional mixed magnesium ion conductors and highlight the potential of magnesium chalcogenide spinels as a promising class of magnesium solid electrolytes.

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Effect of functional on structural, elastic stability, optoelectronic and thermoelectric characteristics of semiconducting MgX2Se4 (X = Lu, Y) spinels

BOUFERRACHE,

GHEBOULI,

SLIMANI

et al. 2024

Bull Mater Sci

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Ab initio study of the structural, electronic, optical and elastic properties of promising optoelectronic and thermoelectric compounds MgSc2X4 (X = S; Se)

Cited by 7 publications

References 32 publications

Systematic investigation of magneto-electronic, structural, thermoelectric and optical properties of Nd2MgX4 (X = S, Se) compounds

Systematic investigation of magneto-electronic, structural, thermoelectric and optical properties of Nd2MgX4 (X = S, Se) compounds

To Be or Not to Be – Is MgSc₂Se₄ a Mg‐Ion Solid Electrolyte?

Effect of functional on structural, elastic stability, optoelectronic and thermoelectric characteristics of semiconducting MgX2Se4 (X = Lu, Y) spinels

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Ab initio study of the structural, electronic, optical and elastic properties of promising optoelectronic and thermoelectric compounds MgSc2X4 (X = S; Se)

Cited by 7 publications

References 32 publications

Systematic investigation of magneto-electronic, structural, thermoelectric and optical properties of Nd2MgX4 (X = S, Se) compounds

Systematic investigation of magneto-electronic, structural, thermoelectric and optical properties of Nd2MgX4 (X = S, Se) compounds

To Be or Not to Be – Is MgSc2Se4 a Mg‐Ion Solid Electrolyte?

Effect of functional on structural, elastic stability, optoelectronic and thermoelectric characteristics of semiconducting MgX2Se4 (X = Lu, Y) spinels

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Product

Resources

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To Be or Not to Be – Is MgSc₂Se₄ a Mg‐Ion Solid Electrolyte?