Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study

Boudiaf, Khaouther and Bouhemadou, Abdelmadjid and Al-Douri, Yarub and Khenata, Rabah and Bin-Omran, Saad and Guechi, N. (2018) Electronic and thermoelectric properties of the layered BaFAg Ch ( Ch = S, Se and Te): First-principles study. Journal of Alloys and Compounds, 759. pp. 32-43. ISSN 0925-8388, DOI https://doi.org/10.1016/j.jallcom.2018.05.142.

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Official URL: https://doi.org/10.1016/j.jallcom.2018.05.142


By using the full potential linearized augmented plane wave (FP-LAPW) method, the electronic properties of the layered BaAgChF (Ch = S, Se, Te) were investigated. Both the standard GGA and the TB-mBJ potential were used to model the exchange-correlation potential. To evaluate the spin-orbit coupling (SOC) effect, both the scalar relativistic and full relativistic calculations were performed. The SOC effect is found to be not negligible in the title compounds. The FP-LAPW band structure and the semi-classical Boltzmann transport theory were used to study the charge-carrier concentration and temperature dependences of the thermoelectric parameters, including Seebeck coefficient, electrical conductivity, thermal conductivity and figure of merit. Our results show that the values of the thermoelectric parameters of the p-type compounds are larger than that of the n-type ones. The optimal p-type doping concentrations and temperatures that yield the maximum values of the figure of merit of the title compounds were calculated. These are important parameters to guide experimental works.

Item Type: Article
Uncontrolled Keywords: LaOAgS-Type layered crystal; First-principles calculations; Boltzmann transport theory; Spin-orbit coupling; Electronic structure; Effective masse; Thermoelectric parameters
Subjects: Q Science > Q Science (General)
Q Science > QC Physics
Divisions: Deputy Vice Chancellor (Research & Innovation) Office > Nanotechnology & Catalysis Research Centre
Depositing User: Ms. Juhaida Abd Rahim
Date Deposited: 11 Sep 2019 08:53
Last Modified: 11 Sep 2019 08:53
URI: http://eprints.um.edu.my/id/eprint/22299

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