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First-principles study on bilayer SnP3 as a promising thermoelectric material
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-11-17 , DOI: 10.1039/d2cp04167g Hongyue Song 1 , Xuehua Zhang 1 , Peiling Yuan 1 , Wencheng Hu 1 , Zhibin Gao 2
Physical Chemistry Chemical Physics ( IF 2.9 ) Pub Date : 2022-11-17 , DOI: 10.1039/d2cp04167g Hongyue Song 1 , Xuehua Zhang 1 , Peiling Yuan 1 , Wencheng Hu 1 , Zhibin Gao 2
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The bilayer SnP3 is recently predicted to exfoliate from its bulk phase, and motivated by the transition of the metal-to-semiconductor when the bulk SnP3 is converted to the bilayer, we study the thermoelectric performance of the bilayer SnP3 using first-principles combined with Boltzmann transport theory and deformation potential theory. The results indicate that the bilayer SnP3 is an indirect band gap semiconductor and possesses high carrier mobility. The high carrier mobility results in a large Seebeck coefficient observed in both n- and p-doped bilayer SnP3, which is helpful for acquiring a high figure of merit (ZT). Moreover, by analyzing the phonon spectrum, relaxation time, and joint density of states, we found that strong phonon scattering makes the phonon thermal conductivity extremely low (∼0.8 W m−1 K−1 at room temperature). Together with a high power factor and a low phonon thermal conductivity, the maximum ZT value can reach up to 3.8 for p-type doping at a reasonable carrier concentration, which is not only superior to that of the monolayer SnP3, but also that of the excellent thermoelectric material SnSe. Our results shed light on the fact that bilayer SnP3 is a promising thermoelectric material with a better performance than its monolayer phase.
中文翻译：
双层 SnP3 作为有前途的热电材料的第一性原理研究
最近预测双层 SnP 3会从其本体相中剥离，并且受当本体 SnP 3转化为双层时金属到半导体的转变的推动，我们研究了双层 SnP 3的热电性能，首先使用-原理结合玻尔兹曼输运理论和变形势理论。结果表明，双层SnP 3是一种间接带隙半导体，具有较高的载流子迁移率。高载流子迁移率导致在 n 和 p 掺杂双层 SnP 3中观察到大的塞贝克系数，这有助于获得高品质因数 ( ZT). 此外，通过分析声子谱、弛豫时间和联合态密度，我们发现强烈的声子散射使声子热导率极低（室温下~ 0.8 W m −1 K −1 ）。加上高功率因数和低声子热导率，在合理的载流子浓度下，p型掺杂的最大ZT值可达3.8，这不仅优于单层SnP 3，而且优于单层SnP 3 。优良的热电材料硒化锡。我们的结果揭示了这样一个事实，即双层 SnP 3是一种很有前途的热电材料，其性能优于其单层相。
更新日期：2022-11-17
中文翻译：
双层 SnP3 作为有前途的热电材料的第一性原理研究
最近预测双层 SnP 3会从其本体相中剥离，并且受当本体 SnP 3转化为双层时金属到半导体的转变的推动，我们研究了双层 SnP 3的热电性能，首先使用-原理结合玻尔兹曼输运理论和变形势理论。结果表明，双层SnP 3是一种间接带隙半导体，具有较高的载流子迁移率。高载流子迁移率导致在 n 和 p 掺杂双层 SnP 3中观察到大的塞贝克系数，这有助于获得高品质因数 ( ZT). 此外，通过分析声子谱、弛豫时间和联合态密度，我们发现强烈的声子散射使声子热导率极低（室温下~ 0.8 W m −1 K −1 ）。加上高功率因数和低声子热导率，在合理的载流子浓度下，p型掺杂的最大ZT值可达3.8，这不仅优于单层SnP 3，而且优于单层SnP 3 。优良的热电材料硒化锡。我们的结果揭示了这样一个事实，即双层 SnP 3是一种很有前途的热电材料，其性能优于其单层相。
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