Strain Effect on Rashba Splitting and Phonon Scattering to Improve Thermoelectric Performance of 2D Heterobilayer MoTe$_{2}$/PtS$_{2}$
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arXiv
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| Format: | Preprint |
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2025
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| author | Van Thanh, Vuong Hung, Nguyen Tuan |
| author_facet | Van Thanh, Vuong Hung, Nguyen Tuan |
| contents | Rashba spin-orbit coupling significantly modifies the electronic band structure in two-dimensional (2D) van der Waals (vdW) heterobilayers, which may enhance their thermoelectric (TE) properties. In this study, we use first-principles calculations and Boltzmann transport theory to explore the strain effect on the TE performance of the 2D vdW heterobilayer MoTe$_{2}$/PtS$_{2}$. A strong Rashba spin-splitting is observed in the valence band, resulting in an increase in the Seebeck coefficient for p-type. The lattice thermal conductivity of MoTe$_{2}$/PtS$_{2}$ is remarkably low about of 0.6 Wm$^{-1}$K$^{-1}$ at $T = 300$ K due to large anharmonic scattering. Furthermore, biaxial strain enhances the power factor (PF) by introducing band convergence. At a strain of 2\%, the optimal PF for the n-type material reaches 170 $μ$W/cmK$^{2}$, indicating approximately 84.78\% increase compared to the unstrained state (92 $μ$W/cmK$^{2}$). Given the low lattice thermal conductivity, the optimized figure of merit $ZT$ achieves up to 0.88 at 900 K for n-type. Our findings indicate that MoTe$_{2}$/PtS$_{2}$ is a highly promising candidate for 2D heterobilayer TE materials, owing to its strong Rashba splitting and significant anharmonicity. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2504_16781 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Strain Effect on Rashba Splitting and Phonon Scattering to Improve Thermoelectric Performance of 2D Heterobilayer MoTe$_{2}$/PtS$_{2}$ Van Thanh, Vuong Hung, Nguyen Tuan Materials Science Applied Physics Rashba spin-orbit coupling significantly modifies the electronic band structure in two-dimensional (2D) van der Waals (vdW) heterobilayers, which may enhance their thermoelectric (TE) properties. In this study, we use first-principles calculations and Boltzmann transport theory to explore the strain effect on the TE performance of the 2D vdW heterobilayer MoTe$_{2}$/PtS$_{2}$. A strong Rashba spin-splitting is observed in the valence band, resulting in an increase in the Seebeck coefficient for p-type. The lattice thermal conductivity of MoTe$_{2}$/PtS$_{2}$ is remarkably low about of 0.6 Wm$^{-1}$K$^{-1}$ at $T = 300$ K due to large anharmonic scattering. Furthermore, biaxial strain enhances the power factor (PF) by introducing band convergence. At a strain of 2\%, the optimal PF for the n-type material reaches 170 $μ$W/cmK$^{2}$, indicating approximately 84.78\% increase compared to the unstrained state (92 $μ$W/cmK$^{2}$). Given the low lattice thermal conductivity, the optimized figure of merit $ZT$ achieves up to 0.88 at 900 K for n-type. Our findings indicate that MoTe$_{2}$/PtS$_{2}$ is a highly promising candidate for 2D heterobilayer TE materials, owing to its strong Rashba splitting and significant anharmonicity. |
| title | Strain Effect on Rashba Splitting and Phonon Scattering to Improve Thermoelectric Performance of 2D Heterobilayer MoTe$_{2}$/PtS$_{2}$ |
| topic | Materials Science Applied Physics |
| url | https://arxiv.org/abs/2504.16781 |