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First-principles screening of optoelectronics and thermoelectric response of XAcTe2 (X=K, Rb) full Heusler alloys: mBJ+SOC effect.

First-principles screening of optoelectronics and thermoelectric response of XAcTe2 (X=K, Rb) full Heusler alloys: mBJ+SOC effect.

Authors :
Jamil, Muhammad
Bousbih, R.
Sajid, Muhammad
Akhtar, Masoofa
Soliman, Mohamed S.
Alshomrany, Ali S.
El-Badry, Yaser A.
Shaban, Mohamed
Ahmad, Arsalan
Nazar, Mubashir
Source :
Journal of Physics & Chemistry of Solids. Sep2024, Vol. 192, pN.PAG-N.PAG. 1p.
Publication Year :
2024

Abstract

Structural geometry, Electronic, optical, and thermoelectric attributes of XAcTe 2 (X = K , Rb) full Heuser alloys were investigated theoretically via density functional theory (DFT). Structural optimization yielded optimized lattice parameters along with obtained negative formation energies (E f) revealed the thermodynamically stable cubic geometries of alloys under investigation. For both alloys, the computed electronic band dispersions exhibit semiconductor behavior with a direct band gap. The band gap value of KAcTe 2 is 1.59 eV, and 1.66 eV for RbAcTe 2. The analysis of optical response shows maximum absorption α (ω) in the ultraviolet (UV) region, validating their quality for photovoltaic devices. The investigation of thermoelectric characteristics showed that both alloys display higher electrical conductivities and lower thermal conductivities. • Physical properties of Two novel Heusler alloys KAcTe 2 and RbAcTe 2 have been explored. • Electronic bandgap of KAcTe 2 is 1.59 eV, while RbAcTe 2 exhibit bandgap of 1.66 eV. • Both alloys are optically active in visible region of light. • Both alloys possess thermoelectric ZT values close to unity. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
00223697
Volume :
192
Database :
Academic Search Index
Journal :
Journal of Physics & Chemistry of Solids
Publication Type :
Academic Journal
Accession number :
177747580
Full Text :
https://doi.org/10.1016/j.jpcs.2024.112095