Maximizing Thermoelectric Figures of Merit by Uniaxially Straining Indium Selenide
Maximizing Thermoelectric Figures of Merit by Uniaxially Straining Indium Selenide
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DOI：
10.1021/acs.jpcc.9b05681
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发表时间：
2019-10
期刊：
影响因子：
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通讯作者：
Leonard W. Sprague;Cancan Huang;J. Song;B. Rubenstein
中科院分区：
文献类型：
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作者：
Leonard W. Sprague;Cancan Huang;J. Song;B. Rubenstein
遗憾的是，目前产生的大部分电力都以热量的形式损失了。因此，设计高效热电材料，将废热转化为电能，对于减少我们的能源指纹至关重要。ZT是一个无量纲的品质因数，是有前途的热电材料的灯塔。然而，具有大ZT值的工程材料实际上是具有挑战性的，因为最大化ZT需要优化许多相互依赖的材料特性。最近对大块硒化铟的研究表明它可能具有良好的热电性能，出于这一动机，我们在这里使用第一性原理计算结合半经典玻尔兹曼输运理论，介绍了单层硒化铟在单轴应变存在下的热电性能。我们的计算表明，导带收敛发生在沿Z字形方向的压缩应变为-6%沿着，并在室温下的p型硒化铟的ZT的增强结果。福...
A majority of the electricity currently generated is regrettably lost as heat. Engineering high-efficiency thermoelectric materials which can convert waste heat back into electricity is therefore vital for reducing our energy fingerprint. ZT, a dimensionless figure of merit, acts as a beacon of promising thermoelectric materials. However, engineering materials with large ZT values is practically challenging, since maximizing ZT requires optimizing many interdependent material properties. Motivated by recent studies on bulk indium selenide that suggest it may have favorable thermoelectric properties, here we present the thermoelectric properties of monolayer indium selenide in the presence of uniaxial strain using first-principles calculations conjoined with semiclassical Boltzmann transport theory. Our calculations indicate that conduction band convergence occurs at a compressive strain of −6% along the zigzag direction and results in an enhancement of ZT for p-type indium selenide at room temperature. Fu...