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Electric Structure and Thermoelectric Performance in Cs2O Crystal

Jian Liu
Vol. 4, No. 10, pp. 96-101, 2024 DOI: 10.54691/v3dtt117 October 22, 2024
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Abstract.In this work, first principles DFT calculations has been employed with anharmonic phonon scatter theory and Boltzmann transport method to perform a exhaustive study on the thermoelectric properties as electronic and phonon transport of layered Cs2O crystal. The results indicate that Cs2O crystal represents a flat-and-dispersive type band structure, which returns a high power factor. In the other hand, low lattice thermal conductivity is discovered in Cs2O semiconductor, combined with its high power factor, the Cs2O crystal is considered a promising thermoelectric material. It is demonstrated that p-type Cs2O could be optimized to exhibit outstanding thermoelectric performance with a maximum ZT value of 0.71 at 500K. Explored by density functional theory calculations, the high ZT value is due to its high Seebeck coefficient S, high electrical conductivity , and low lattice thermal conductivity .
Keywords. Seebeck coefficient, DFT calculations, Boltzmann transport method, ZT.
APA Citation Jian Liu (2024). Electric Structure and Thermoelectric Performance in Cs2O Crystal. Frontiers in Science and Engineering, 4(10), 96-101. https://doi.org/10.54691/v3dtt117

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