Issue 16, 2023

High thermoelectric performance of two-dimensional SiPGaS/As heterostructures

Abstract

Thermoelectric technology holds great promise as a green and sustainable energy solution, generating electric power directly from waste heat. Herein, we investigate the thermoelectric properties of SiPGaS/As van der Waals heterostructures by using computations based on density functional theory and semiclassical Boltzmann transport theory. Our results show that both models of SiPGaS/As van der Waals heterostructures have low lattice thermal conductivity at room temperature (300 K). Applying 4% tensile strain to the models leads to a significant enhancement in the figure of merit (ZT), with model-I and model-II exhibiting ZT improvements of up to 24.5% and 14.8%, respectively. Notably, model-II outperforms all previously reported heterostructures in terms of ZT value. Additionally, we find that the maximum thermoelectric conversion efficiency (η) for model-II at 4% tensile strain reaches 23.98% at 700 K. Our predicted ZTavg > 1 suggests that these materials have practical potential for thermoelectric applications over a wide temperature range. Overall, our findings offer valuable insights for designing better thermoelectric materials.

Graphical abstract: High thermoelectric performance of two-dimensional SiPGaS/As heterostructures

Supplementary files

Article information

Article type
Paper
Submitted
20 1 2023
Accepted
31 3 2023
First published
31 3 2023

Nanoscale, 2023,15, 7302-7310

High thermoelectric performance of two-dimensional SiPGaS/As heterostructures

I. Shahid, X. Hu, I. Ahmad, A. Ali, N. Shehzad, S. Ahmad and Z. Zhou, Nanoscale, 2023, 15, 7302 DOI: 10.1039/D3NR00316G

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