Monolayer Ag2S: Ultralow Lattice Thermal Conductivity and Excellent Thermoelectric Performance,ACS Applied Energy Materials

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Monolayer Ag2S: Ultralow Lattice Thermal Conductivity and Excellent Thermoelectric Performance
ACS Applied Energy Materials ( IF 5.4 ) Pub Date : 2020-10-15 , DOI: 10.1021/acsaem.0c01844
Sitansh Sharma ₁ , Aamir Shafique ₁ , Udo Schwingenschlögl ₁

Affiliation

For efficient thermoelectric materials, high power factor and low lattice thermal conductivity are desired properties. Therefore, the high lattice thermal conductivity of two-dimensional materials limits their usage in thermoelectric applications. We employ first-principles calculations along with semiclassical Boltzmann transport theory for the electron and phonon dynamics to investigate the thermoelectric properties of nonmetal-shrouded monolayer Ag₂S. We show that the simultaneous presence of flat and dispersive bands in the vicinity of the conduction band edge leads to a high power factor, while close proximity of the acoustic and optical bands in the phonon dispersion results in low thermal conductivity. With moderate electron doping, a high in-plane thermoelectric figure of merit is achieved. Our results demonstrate great potential of nonmetal-shrouded monolayer Ag₂S in thermoelectric applications.

中文翻译：

Ag ₂ S单层：超低晶格导热率和出色的热电性能

对于有效的热电材料，高功率因数和低晶格热导率是期望的特性。因此，二维材料的高晶格导热率限制了它们在热电应用中的使用。我们将第一性原理计算与半经典玻尔兹曼输运理论一起用于电子和声子动力学，以研究非金属包裹的单层Ag ₂的热电性质。S.我们表明，在导带边缘附近同时存在平坦和分散带会导致高功率因数，而声子和光子带在声子分散体中的紧密邻近会导致低导热率。通过适度的电子掺杂，可以获得高的面内热电品质因数。我们的结果证明了非金属包覆的单层Ag ₂ S在热电应用中的巨大潜力。

更新日期：2020-10-26

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