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| Natura: | Preprint |
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2023
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| Accesso online: | https://arxiv.org/abs/2301.04969 |
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| _version_ | 1866911912155938816 |
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| author | Chaudhary, Vikrant Maitra, Tulika Nautiyal, Tashi Brink, Jeroen van den Kandpal, Hem C. |
| author_facet | Chaudhary, Vikrant Maitra, Tulika Nautiyal, Tashi Brink, Jeroen van den Kandpal, Hem C. |
| contents | Through a combined first-principles and Boltzmann transport theory, we systematically investigate the thermal and electrical transport properties of the unexplored ternary quasi two-dimensional KMgSb system of KMgX (X = P, As, Sb, and Bi) family. Herein, the transport properties of KMgSb under the application of hydrostatic pressure and alloy engineering are reported. At a carrier concentration of $\sim8\times10^{19}~\mathrm{cm^{-3}}$, the figure of merit zT ($\sim0.75$) for both the $n$-type and $p$-type of KMgSb closely matched, making it an attractive option for engineering both legs of a thermoelectric device using the same material. This is particularly desirable for high-performance thermoelectric applications. Furthermore, the zT value increases as pressure decreases, further enhancing its potential for use in thermoelectric devices. In the case of substitutional doping (replacing 50 \% Sb by Bi atom), we observed $\sim49~\%$ (in-plane) increase in the peak thermoelectric figure of merit (zT). The maximum zT value obtained after alloy engineering is $\sim1.45$ at 900~K temperature. Hydrostatic pressure is observed to be a great tool to tune the lattice thermal conductivity ($κ_L$). We observed that the negative pressure-like effects could be achieved by chemically doping bigger-size atoms, especially when $κ_L$ is a property under investigation. Through our computational investigation, we explain that hydrostatic pressure and alloy engineering may improve thermoelectric performance dramatically. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2301_04969 |
| institution | arXiv |
| publishDate | 2023 |
| record_format | arxiv |
| spellingShingle | Effect of hydrostatic pressure and alloying on thermoelectric properties of van der Waals solid KMgSb: An \textit{ab-initio} study Chaudhary, Vikrant Maitra, Tulika Nautiyal, Tashi Brink, Jeroen van den Kandpal, Hem C. Materials Science Through a combined first-principles and Boltzmann transport theory, we systematically investigate the thermal and electrical transport properties of the unexplored ternary quasi two-dimensional KMgSb system of KMgX (X = P, As, Sb, and Bi) family. Herein, the transport properties of KMgSb under the application of hydrostatic pressure and alloy engineering are reported. At a carrier concentration of $\sim8\times10^{19}~\mathrm{cm^{-3}}$, the figure of merit zT ($\sim0.75$) for both the $n$-type and $p$-type of KMgSb closely matched, making it an attractive option for engineering both legs of a thermoelectric device using the same material. This is particularly desirable for high-performance thermoelectric applications. Furthermore, the zT value increases as pressure decreases, further enhancing its potential for use in thermoelectric devices. In the case of substitutional doping (replacing 50 \% Sb by Bi atom), we observed $\sim49~\%$ (in-plane) increase in the peak thermoelectric figure of merit (zT). The maximum zT value obtained after alloy engineering is $\sim1.45$ at 900~K temperature. Hydrostatic pressure is observed to be a great tool to tune the lattice thermal conductivity ($κ_L$). We observed that the negative pressure-like effects could be achieved by chemically doping bigger-size atoms, especially when $κ_L$ is a property under investigation. Through our computational investigation, we explain that hydrostatic pressure and alloy engineering may improve thermoelectric performance dramatically. |
| title | Effect of hydrostatic pressure and alloying on thermoelectric properties of van der Waals solid KMgSb: An \textit{ab-initio} study |
| topic | Materials Science |
| url | https://arxiv.org/abs/2301.04969 |