DFT‐Based Investigation of Electronic, Optical, and Thermoelectric Properties of TaCu3X4 (X = S, Se, Te) Chalcogenides for Optoelectronic and Energy Applications DOI Creative Commons
Issam El Bakkali, Abdelali Talbi, Mohamed Louzazni

et al.

International Journal of Energy Research, Journal Year: 2025, Volume and Issue: 2025(1)

Published: Jan. 1, 2025

In this investigation, the electronic, optical, and thermoelectric (TE) characteristics of chalcogenide compound TaCu 3 X 4 (X = S, Se, Te) were examined through first‐principles calculations employing density functional theory (DFT). The exchange‐correlation potential was determined using generalized gradient approximation Perdew‐Burke‐Ernzerhof for solids (GGA‐PBEsol). Analysis band structures indicated semiconducting nature all investigated compounds, with direct gaps measured at 2.4, 2.2, 2 eV Te), respectively. Notably, strong absorption within visible low ultraviolet spectra observed. Optical dispersion analyses, encompassing complex dielectric function, energy loss refractive index, extinction coefficient, reflectivity, optical conductivity, conducted range 0–14 eV, revealing anisotropic polarization across making them promising candidates optoelectronic applications. Furthermore, transport properties compounds assessed, indicating noteworthy electrical electronic thermal Seebeck attributable to majority electron carriers semiconductor characteristics. Effective masses electrons holes curve fitting, highlighting TE behavior, as evidenced by calculated figure merit positioning it a prospective candidate renewable device implementations.

Language: Английский

Advances in Soft Mechanocaloric Materials DOI Open Access
Xiujun Fan, Songyue Chen, Farid Manshaii

et al.

Advanced Functional Materials, Journal Year: 2025, Volume and Issue: unknown

Published: March 25, 2025

Abstract The development of soft mechanocaloric materials is becoming increasingly important due to the growing demand for energy‐efficient and environmentally friendly thermoregulation solutions. Here effects in materials, which can convert mechanical energy into heat energy, discussed, their applications sensing, therapeutics, explored. It begins by introducing principles effect recent advances its study within materials’ systems. Then personalized healthcare sustainable Finally, importance identifying with high coefficients low manufacturing costs emphasized broaden applicability. Additionally, a comprehensive perspective on provided both heating cooling applications, emphasizing transformative potential various fields.

Language: Английский

Citations

0
Enhanced thermoelectric properties of cement composites with nitrogen-doped carbon nanotubes and Al, Ti co-doped ZnO DOI

Xueke Lei,

Jian Wei,

Ye Zhang

et al.

Fullerenes Nanotubes and Carbon Nanostructures, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 16

Published: April 28, 2025

Language: Английский

Citations

0
DFT‐Based Investigation of Electronic, Optical, and Thermoelectric Properties of TaCu3X4 (X = S, Se, Te) Chalcogenides for Optoelectronic and Energy Applications DOI Creative Commons
Issam El Bakkali, Abdelali Talbi, Mohamed Louzazni

et al.

International Journal of Energy Research, Journal Year: 2025, Volume and Issue: 2025(1)

Published: Jan. 1, 2025

In this investigation, the electronic, optical, and thermoelectric (TE) characteristics of chalcogenide compound TaCu 3 X 4 (X = S, Se, Te) were examined through first‐principles calculations employing density functional theory (DFT). The exchange‐correlation potential was determined using generalized gradient approximation Perdew‐Burke‐Ernzerhof for solids (GGA‐PBEsol). Analysis band structures indicated semiconducting nature all investigated compounds, with direct gaps measured at 2.4, 2.2, 2 eV Te), respectively. Notably, strong absorption within visible low ultraviolet spectra observed. Optical dispersion analyses, encompassing complex dielectric function, energy loss refractive index, extinction coefficient, reflectivity, optical conductivity, conducted range 0–14 eV, revealing anisotropic polarization across making them promising candidates optoelectronic applications. Furthermore, transport properties compounds assessed, indicating noteworthy electrical electronic thermal Seebeck attributable to majority electron carriers semiconductor characteristics. Effective masses electrons holes curve fitting, highlighting TE behavior, as evidenced by calculated figure merit positioning it a prospective candidate renewable device implementations.

Language: Английский

Citations

0