Electromagnetic, optical and thermoelectric response of full-Heusler Co2VGe alloy for spintronic and thermoelectric applications: DFT+SOC study

Ain, Quratul; Jbara, Ahmed S.; Haider, Zuhaib; Shaheen, Mahvish; Munir, Junaid

doi:10.1016/j.physb.2023.414820

Cited by 14 publications

(2 citation statements)

References 58 publications

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“…The conversion ability from waste energy to productive electricity makes thermoelectric materials (T.E) a canter of attraction for scientific activities [1][2][3]. The Heusler alloys are a significant group of materials that provide good candidates for spintronic applications [4,5].…”

Section: Introductionmentioning

confidence: 99%

A promising optoelectronic and thermoelectric response of full Heusler Na₂TlX (X = Bi, Sb) alloys: a DFT approach

Ain,

Qaid,

Yousaf

et al. 2023

Phys. Scr.

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The energy conversion efficiency is one of the attributes that make Heusler alloys an extraordinary candidate for thermoelectric applications. In this paper, we have examined the electronic structure, elastic, optical and transport characteristics of full Heusler Na2TlX (X = Bi, Sb) alloys using DFT. The electronic properties are analyzed by utilizing modified Becke Johnson (mBJ) potential. The negative formation energies and optimization results reveal the stable phases of both alloys. The electronic properties exposed the semiconductor nature of both alloys. The elastic stability is obtained from various elastic parameters. The optical response of these alloys has been studied in depth by evaluating the real and imaginary dielectric functions, optical loss, refractive index and absorption coefficient. Furthermore, the thermoelectric properties are computed, which demonstrate the high electrical conductivity, Seebeck and ZT values for both alloys. The above computed attributes favor the use of studied alloys in green energy and optoelectronic applications.

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Section: Introductionmentioning

confidence: 99%

A promising optoelectronic and thermoelectric response of full Heusler Na₂TlX (X = Bi, Sb) alloys: a DFT approach

Ain,

Qaid,

Yousaf

et al. 2023

Phys. Scr.

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“…[1]. The thermoelectric electricity conversion is generally described by its Figure of Merit (ZT) [2]. The efficiency of device power conversion is directly correlated to ZT or average ZT, which can be used to define thermoelectric performance.…”

Section: Introductionmentioning

confidence: 99%

Rapid Preparation of Co1-xMxSb3 (M = Fe, Mn) Skutterudites two series filling: Enabling high-efficiency thermoelectric

Diantoro,

Sawitri,

Aditya

et al. 2023

Preprint

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The skutterudite, of general formula CoSb3 is a thermoelectric material with high mobility, large atomic mass, and high electrical conductivity. As the Seebeck coefficient is more than 100 µVK-1, coupled with a thermal conductivity is around 10 Wm-1K-1 using Fe and Mn doping, it provides a pathway for the attainment of improved Figure of Merit. Fe and Mn with stoichiometric fractions x = 0, 0.05, 0.1, and 0.15 are expected to decrease thermal conductivity and increase electrical conductivities through the skutterudite's Phonon Glass Electron Crystal (PGEC) structure. Skutterudites of formulation Co1-xMxSb3 (M = Fe, Mn) were synthesized using the modified polyol method, and the materials were characterized using XRD, SEM-EDX, FTIR, Raman, and I-V meters. The particle size of the Co1-xMxSb3 ranged from 21.06–32.24 nm, and the cell unit volume was 743.5-746.2 Å3. Furthermore, adding Fe and Mn doping changed the local crystal structure. The SEM analysis showed that the grains were agglomerated, while the mapping of Co, Fe, Mn, and Sb indicated that these elements were evenly distributed on the surface. FTIR functional group analysis at wave numbers ~ 418–424 cm-1 exhibited Co-Fe and Co-Mn bonds, while Co-Sb bonds were detected at ~ 406–410 cm-1. The concentration of charge carriers and electrical conductivity from the Raman and I-V meters increased with the stoichiometric doping fraction. The electrical conductivity obtained ranges from 103-105 Ω-1.cm-1, which implies that Co1-xMxSb3 is a semiconductor material with the potential for thermoelectric applications.

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First‐principles calculations to investigate electronic thermodynamic and optical properties of the RbScO₂ alloy

Dahri,

Jabar,

Bahmad

et al. 2024

Vietnam Journal of Chemistry

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In this study, we explore the electronic, thermodynamic, and optical properties of the compound RbScO₂ using density functional theory (DFT) and incorporating a U‐correction term, known as the Hubbard correlation energy. This approach enables us to gain an in‐depth understanding of the band structure, density of states, and specific optical properties of RbScO₂. The results reveal that RbScO₂ exhibits an indirect band gap measuring 3.68 eV for GGA+SOC+U. Importantly, this indirect band gap is located at the Γ‐VBM and M‐CBM points of the Brillouin zone. The optical properties of RbScO₂ were studied in the xx, yy, and zz directions, revealing a significant increase in the absorption coefficient with higher photon energies, including a distinct peak in the UV range. Increased absorption was observed along the xx and yy axes under a pressure of 50 GPa. Additionally, the thermodynamic attributes of RbScO₂, including volume, Debye temperature, heat capacity, and entropy, were examined. It was observed that the Debye temperature increases proportionately to the tensile strain but decreases with increasing temperature, suggesting that the expansion strain may increase the compound's mechanical and thermal stability. This study provides valuable information on the characteristics of RbScO2, enriching our understanding of its potential applications.

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Electromagnetic, optical and thermoelectric response of full-Heusler Co2VGe alloy for spintronic and thermoelectric applications: DFT+SOC study

Cited by 14 publications

References 58 publications

A promising optoelectronic and thermoelectric response of full Heusler Na₂TlX (X = Bi, Sb) alloys: a DFT approach

A promising optoelectronic and thermoelectric response of full Heusler Na₂TlX (X = Bi, Sb) alloys: a DFT approach

Rapid Preparation of Co1-xMxSb3 (M = Fe, Mn) Skutterudites two series filling: Enabling high-efficiency thermoelectric

First‐principles calculations to investigate electronic thermodynamic and optical properties of the RbScO₂ alloy

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Electromagnetic, optical and thermoelectric response of full-Heusler Co2VGe alloy for spintronic and thermoelectric applications: DFT+SOC study

Cited by 14 publications

References 58 publications

A promising optoelectronic and thermoelectric response of full Heusler Na2TlX (X = Bi, Sb) alloys: a DFT approach

A promising optoelectronic and thermoelectric response of full Heusler Na2TlX (X = Bi, Sb) alloys: a DFT approach

Rapid Preparation of Co1-xMxSb3 (M = Fe, Mn) Skutterudites two series filling: Enabling high-efficiency thermoelectric

First‐principles calculations to investigate electronic thermodynamic and optical properties of the RbScO2 alloy

Contact Info

Product

Resources

About

A promising optoelectronic and thermoelectric response of full Heusler Na₂TlX (X = Bi, Sb) alloys: a DFT approach

A promising optoelectronic and thermoelectric response of full Heusler Na₂TlX (X = Bi, Sb) alloys: a DFT approach

First‐principles calculations to investigate electronic thermodynamic and optical properties of the RbScO₂ alloy