Analysis of optoelectronic and trasnport properties of magnesium based MgSc2X4 (X=S, Se) spinels for solar cell and energy storage device applications

Tahir, W.; Mustafa, Ghulam; Noor, N.A.; Alay-e-Abbas, Syed Muhammad; Mahmood, Q.; Laref, A.

doi:10.1016/j.ceramint.2020.07.133

Cited by 44 publications

(11 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…These materials are particularly attractive for thermoelectric applications due to their small band gap. , In this study, two such chalcogen materials, CdTm 2 Y 4 and CdTm 2 , have been examined. The band gap reduction observed by replacing S with Se indicates an improvement in their efficiency for thermoelectric uses.…”

Section: Resultsmentioning

confidence: 99%

Study of the Influence of Electron Spin in Ferromagnetism and Thermoelectric Characteristics of CdTm₂Y₄ (Y = S, Se) Spinels for Spintronic Applications

Alburaih,

Nazir,

Noor

et al. 2023

ACS Omega

View full text Add to dashboard Cite

The current study used full-potential methods to examine the ferromagnetic characteristics of CdTm2Y4(Y= S, Se) spinels; i.e., structural, elastic, electronic, and thermoelectric characteristics of these spinels have been explored for the first time. We used PBEsol-GGA for enthalpy of formation calculations to explain the stability of the ferromagnetic state and calculate the elastic constants and corresponding mechanical modules to reveal the ductile behavior of the materials. The mBJ potential is used instead of PBEsol-GGA to obtain more accurate and precise results of electronic and thermoelectric characteristics. Using mBJ potential leads to complete occupation of the bands in the materials and a clear interpretation of the density of states (DOS). The analysis of the electronic band structure and DOS reveals the stability of the ferromagnetic state in the analyzed materials as a result of p–d hybridization-based exchange splitting of Tm cations in the lattice. The calculations of thermoelectric efficiency are effective in evaluating the aptitude pertinence of the material in waste energy recovery systems and other technological applications. The thermal parameters of these materials are also analyzed to examine their thermal stability over a wide range of temperatures. The results of these calculations are essential for determining the suitability of the materials for use in spintronics-based devices and thermoelectric appliances as these devices rely heavily on the material’s thermoelectric properties.

show abstract

Section: Resultsmentioning

confidence: 99%

Study of the Influence of Electron Spin in Ferromagnetism and Thermoelectric Characteristics of CdTm₂Y₄ (Y = S, Se) Spinels for Spintronic Applications

Alburaih,

Nazir,

Noor

et al. 2023

ACS Omega

View full text Add to dashboard Cite

show abstract

“…36,37 Small bandgap spinel chalcogens have emerged as potential candidates for thermoelectric materials. 38,39 Thus, this study investigated similar spinels with compositions CdHo 2 S 4 and CdHo 2 Se 4 . The band gap is reduced by the substitution of Se instead of S, which divulges its efficiency thermoelectrically.…”

Section: Resultsmentioning

confidence: 99%

First-Principles Simulation of Ferromagnetic CdHo₂Y₄ (Y = S, Se) Spinels for Energy Storage Applications

Khushi,

Nazir,

Noor

et al. 2023

J. Electrochem. Soc.

View full text Add to dashboard Cite

To explore the basis of the ferromagnetic semiconducting nature of the materials, CdHo2Y4 (Y = S, Se), full potentials approximations have been applied to calculate the elastic, optical, and transport properties. We employ the generalized gradient approximation (PBEsol) for examining the structural and elastic properties of these compounds, while the modified Becke-Johnson (mBJ) functional is employed for obtaining a better accord of the electronic and thermoelectric properties with experimental observations. The evaluated values of elastic constants and their related elements have been used to reveal the brittle nature of the analyzed material. The knowledge of band structures and density of states (DOS) escorted to findings that the stability of ferromagnetic states of the analyzed materials is the consequence of exchange splitting of Ho cation existing in the lattice, which is p-d hybridization. The contribution of magnetic moment, spin and charge among the impurity cations and host anions distinctly stipulates the exchange splitting of bands. The thermal coefficients possess requisite significance to inspect the material's thermal stability in extenuated range temperature. In addition, the dielectric complex function completely describes the optical behavior of the material.

show abstract

“…[22] The mechanical characteristics provide much more critical data on structural stability for MgTm 2 Y 4 (Y = S, Se). [25,35] Tensor matrix analysis is used to compute the elastic constants to assess the mechanical stability of the compounds further. Only C 11 , C 12, and C 44 (the three elastic constants) are reportedly essential to evaluate the entire systems for cubic structures.…”

Section: Mechanical Featuresmentioning

confidence: 99%

Mechanical, Magnetic, and Optical Characteristics of Tm‐Based Chalcogenides for Energy‐Harvesting Applications

Asghar,

Nazir,

Hameed

et al. 2023

Physica Status Solidi (b)

View full text Add to dashboard Cite

We have performed a comprehensive theoretical analysis of Tm‐based chalcogenides MgTm2Y4 (Y=S, Se) to understand magnetic, optical, mechanical, and transport characteristics. We have employed PBEsol‐GGA functional and modified Becke‐Johnson (mBJ) potential while computing the mechanical and spin‐polarized electronic properties, respectively. The structural stability of both spinels is confirmed using formation energy and Born stability criteria. Both spinels are found exhibiting ductile nature according to the computed Pugh and Poisson’s ratios. For observing the room temperature ferromagnetism, Curie temperature has been calculated. Furthermore, spin‐polarized electronic properties reveal that both spinels exhibit ferromagnetic nature, which is induced due to coupling among Tm and S/Se related constituent states. The potential optoelectronic applications are suggested by computing and discussing dielectric constant, refractive index and absorption coefficient. BoltzTraP code is used to investigate the thermoelectric features of MgTm2Y4 (Y=S, Se) in the 200K‐800K temperature range.This article is protected by copyright. All rights reserved.

show abstract

Analysis of optoelectronic and trasnport properties of magnesium based MgSc2X4 (X=S, Se) spinels for solar cell and energy storage device applications

Cited by 44 publications

References 37 publications

Study of the Influence of Electron Spin in Ferromagnetism and Thermoelectric Characteristics of CdTm₂Y₄ (Y = S, Se) Spinels for Spintronic Applications

Study of the Influence of Electron Spin in Ferromagnetism and Thermoelectric Characteristics of CdTm₂Y₄ (Y = S, Se) Spinels for Spintronic Applications

First-Principles Simulation of Ferromagnetic CdHo₂Y₄ (Y = S, Se) Spinels for Energy Storage Applications

Mechanical, Magnetic, and Optical Characteristics of Tm‐Based Chalcogenides for Energy‐Harvesting Applications

Contact Info

Product

Resources

About

Analysis of optoelectronic and trasnport properties of magnesium based MgSc2X4 (X=S, Se) spinels for solar cell and energy storage device applications

Cited by 44 publications

References 37 publications

Study of the Influence of Electron Spin in Ferromagnetism and Thermoelectric Characteristics of CdTm2Y4 (Y = S, Se) Spinels for Spintronic Applications

Study of the Influence of Electron Spin in Ferromagnetism and Thermoelectric Characteristics of CdTm2Y4 (Y = S, Se) Spinels for Spintronic Applications

First-Principles Simulation of Ferromagnetic CdHo2Y4 (Y = S, Se) Spinels for Energy Storage Applications

Mechanical, Magnetic, and Optical Characteristics of Tm‐Based Chalcogenides for Energy‐Harvesting Applications

Contact Info

Product

Resources

About

Study of the Influence of Electron Spin in Ferromagnetism and Thermoelectric Characteristics of CdTm₂Y₄ (Y = S, Se) Spinels for Spintronic Applications

Study of the Influence of Electron Spin in Ferromagnetism and Thermoelectric Characteristics of CdTm₂Y₄ (Y = S, Se) Spinels for Spintronic Applications

First-Principles Simulation of Ferromagnetic CdHo₂Y₄ (Y = S, Se) Spinels for Energy Storage Applications