Electric Structure and Thermoelectric Performance in Cs2O Crystal

Authors

  • Jian Liu

DOI:

https://doi.org/10.54691/v3dtt117

Keywords:

Seebeck coefficient, DFT calculations, Boltzmann transport method, ZT.

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 .

Downloads

Download data is not yet available.

References

[1] Chiritescu C , Cahill D G , Nguyen N ,et al.Ultralow thermal conductivity in disordered, layered WSe2 crystals. Science, 2007, 315(5810):351-353.

[2] Sun M B M ,emailprotected, Emailprotected E ,et al.Modulating Thermoelectric Properties of the MoSe2/WSe2 Superlattice Heterostructure by Twist Angles. ACS Applied Materials And Interfaces, 2024, 16(3):3325-3333.

[3] Giannozzi P , Baroni S , Bonini N ,et al.Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials. J Phys Condens Matter, 2009, 21(39):395502.

[4] Giannozzi P , Baseggio O ,Pietro Bonfà,et al.Q uantum ESPRESSO toward the exascale. The Journal of Chemical Physics, 2020, 152(15):154105.

[5] Perdew J P , Burke K , Ernzerhof M .Generalized Gradient Approximation Made Simple. Physical Review Letters, 1998, 77(18):3865-3868.

[6] Kresse G G ,J.J. Furthmüller.Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set. Physical review. B, Condensed matter, 1996, 54:11169.

[7] Madsen G K H , Singh D J .BoltzTraP. A code for calculating band-structure dependent quantities. Computer Physics Communications, 2006, 175( 1):67-71.

[8] Bardeen J , Shockley W S .Deformation Potentials and Mobilities in Non-Polar Crystals. Physical Review, 1950, 80(1):72-80.

[9] Li W ,Carrete, Jesús, A. Katcho N ,et al.ShengBTE: A solver of the Boltzmann transport equation for phonons. Computer Physics Communications, 2014, 185(6):1747-1758.

Downloads

Published

2024-10-22

Issue

Section

Articles

How to Cite

Liu, J. (2024). Electric Structure and Thermoelectric Performance in Cs2O Crystal. Frontiers in Science and Engineering, 4(10), 96-101. https://doi.org/10.54691/v3dtt117