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基于密度泛函理论和声子玻尔兹曼输运理论，深入研究了单层双面材料SnSSe的热输运特性及热电特性。研究结果表明，300 K时单层SnSSe的热导率为23.6 W/(m·K),且随温度升高而降低；单层SnSSe为间接带隙半导体，其电子能带隙为1.59 eV,700 K时单层SnSSe在p型掺杂下的最优ZT值为1.66;改变应变能够影响单层SnSSe的带隙，进而调控单层SnSSe的热电性能。本研究可为基于单层双面材料SnSSe的热电器件设计提供理论参考。
Abstract：Based on density functional theory(DFT) and the phonon Boltzmann transport theory, an in-depth study was conducted on the thermal transport properties and thermoelectric characteristics of monolayer SnSSe. The findings indicated that at 300 K, the thermal conductivity of monolayer SnSSe was 23.6 W/(m·K), which decreased with increasing temperature. Monolayer SnSSe was identified as an indirect bandgap semiconductor with an electronic bandgap of 1.59 eV. At 700 K, the optimal ZT value for p-type doped monolayer SnSSe reached 1.66. It was also found that altering strain could affect the bandgap of monolayer SnSSe, thereby regulating its thermoelectric performance. The study could provide theoretical reference for the design of thermoelectric devices based on monolayer SnSSe materials.
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基本信息:
DOI：10.13705/j.issn.1671-6841.2024037
中图分类号:TB34
引用信息:
[1]刘远超,关斌,钟建斌,等.单层双面材料SnSSe的热输运特性及热电特性研究[J].郑州大学学报(理学版),2025,57(06):83-90.DOI:10.13705/j.issn.1671-6841.2024037.
基金信息:
国家自然科学基金项目(51106012)