Authors
- Oyebola Olusola OlurotimiUniversity of Lagos, Akoka, Nigeria
- Belewu Fatai DamilolaUniversity of Lagos, Akoka, Nigeria
- Balogun Rilwan OluwanisholaUniversity of Lagos, Akoka, Nigeria
- Adegboyega Anthony BabajideUniversity of Lagos, Akoka, Nigeria
- Oyebode Daniel OluwatimilehinUniversity of Lagos, Akoka, Nigeria
Keywords:
thermoelectric properties, chalcogenide, DFT calculations, BoltzTrap, Quantum EspressoAbstract
Communication in Physical Sciences, 2024, 11(2): 288-298
Authors: Oyebola Olusola Olurotimi, Belewu Fatai Damilola, Balogun Rilwan Oluwanishola, Adegboyega Anthony Babajide and Oyebode Daniel Oluwatimilehin
Received: 18 January 2024/Accepted: 02 May 2024
There has been a shift toward the development of cost-effective and environmentally friendly technologies, due to increased energy demand and attendant environmental degradations. Among these technologies, significant progress has been made in the field of thermoelectricity. Thermoelectric materials are recognized for their proficiency in converting waste heat energy into electricity, with their efficiency commonly assessed using the ZT (Fig. of merit) value.. This study investigates the thermoelectric properties of chalcogenide magnesium sulfide (MgS2), with trigonal lattice structure, using Density Functional Theory (DFT) in conjunction with the Boltzmann Transport Theory. The initial assessment of structural and thermoelectric properties employs the Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof approximation (GGA-PBE).
The results indicate that the studied compounds exhibit characteristics of a p-type semiconductor. The structural confirmation of MgS2reveals a trigonal configuration. The absolute value of the Seebeck coefficient demonstrates an increase with rising temperature across the measured range (100-400K). Simultaneously, the electrical conductivity exhibits a monotonically decreasing trend with increasing temperature, indicative of degenerating conduction behaviour. The power factor exhibits an upward trajectory with increasing temperature, consequently leading to an augmented dimensionless Fig. of merit ZT. The maximum ZT value observed for MgS2is 0.057.
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Author Biographies
Oyebola Olusola Olurotimi, University of Lagos, Akoka, Nigeria
Department of Physics
Belewu Fatai Damilola, University of Lagos, Akoka, Nigeria
Department of Physics
Balogun Rilwan Oluwanishola, University of Lagos, Akoka, Nigeria
Department of Physics
Adegboyega Anthony Babajide, University of Lagos, Akoka, Nigeria
Department of Physics
Oyebode Daniel Oluwatimilehin, University of Lagos, Akoka, Nigeria
Department of Physics
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