Kaur, Navdeep and Sharma, Ramesh and Al-Douri, Yarub and Srivastava, Vipul and Abd El-Rehim, Alaa Farag (2023) Thermodynamic, thermoelectric and optoelectronic performances of Co2MB (M = Nb, Ta) full-heusler compounds for solar cell and UV absorber applications. Materials Science in Semiconductor Processing, 165. ISSN 1369-8001, DOI https://doi.org/10.1016/j.mssp.2023.107676.
Full text not available from this repository.Abstract
An investigation for estimating the thermodynamic, thermoelectric and optoelectronic performances of Co2MB (M = Nb, Ta) full-Heusler compounds is accomplished via density functional theory within full-potential linearized augmented plane wave (FP-LAPW) method. The generalized gradient approximation (GGA), GGA + U (Hubbard correction), Tran-Blaha modified Becke-Johnson potentials (TB-mBJ) and spin-orbit coupling (SOC) are utilized to handle the exchange and correlation potential. The electronic band structure of Co2NbB and Co2TaB confers half-metallic nature over reasonable band gaps; 0.71 and 1.11 eV, respectively within mBJ potential. The materials are manifested with the integer values of spin magnetic moment. Further, various thermodynamic parameters under the effect of temperature and pressure have been assessed. Interestingly, Co2NbB and Co2TaB exhibit fantastic thermoelectric performances concerning high figure of merit at 1200 K. Furthermore, the computed materials are optically active and display absorption spectra in visible and more significantly in UV region of incident light. Therefore, materials can be used as good UV absorbers.
| Item Type: | Article |
|---|---|
| Funders: | UNSPECIFIED |
| Uncontrolled Keywords: | Heusler compound; Ferromagnetic; Thermodynamic stability; Thermoelectric properties; Optical properties |
| Subjects: | Q Science > QC Physics T Technology > TK Electrical engineering. Electronics Nuclear engineering |
| Divisions: | Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre |
| Depositing User: | Ms. Juhaida Abd Rahim |
| Date Deposited: | 29 Jul 2025 06:22 |
| Last Modified: | 29 Jul 2025 06:22 |
| URI: | http://eprints.um.edu.my/id/eprint/50750 |
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