Thermoelectric properties of bilayer phosphorene under tensile strain
Thermoelectric properties of bilayer phosphorene under tensile strain
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DOI：
10.1002/sia.6094
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发表时间：
2016-11
影响因子：
1.7
通讯作者：
S. Konabe;S. Kawabata;Takahiro Yamamoto
中科院分区：
文献类型：
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作者：
S. Konabe;S. Kawabata;Takahiro Yamamoto
通过基于密度泛函理论和半经典玻尔兹曼输运理论的第一性原理计算，研究了双层磷烯的热电功率因子。我们的模拟表明，磷烯的热电性能强烈依赖于层间耦合，温度梯度的方向，和应变的方向。我们发现层间耦合对温度梯度诱导的功率因数的影响是相反的，沿着Z字形方向和扶手椅方向都是如此;对于单层（双层）磷烯，温度梯度诱导的功率因数在沿着扶手椅（Z字形）方向更大。我们还表明，双层磷烯的功率因数单调增加作为拉伸应变的函数高达6%，尽管应变的方向。当应变超过6%时，功率因数继续随着应变的增加而增加，沿沿着扶手椅方向，而沿Z字形方向随着应变的增加而减小。版权所有© 2016约翰威利父子有限公司.
The thermoelectric power factor of bilayer phosphorene is investigated by performing first‐principle calculations based on density functional theory combined with semiclassical Boltzmann transport theory. Our simulations show that the thermoelectric performance of phosphorene strongly depends on the interlayer coupling, the direction of the temperature gradient, and the direction of strain. We find that the interlayer coupling oppositely affects the power factor induced by the temperature gradient along either the zigzag direction or the armchair direction; the power factor under the effect of the temperature gradient is larger for monolayer (bilayer) phosphorene along the armchair (zigzag) direction. We also show that the power factor for bilayer phosphorene monotonically increases as a function of tensile strain up to 6%, despite the direction of strain. Above a strain of 6%, the power factor continues to increase with increasing strain along the armchair direction, while it decreases with increasing strain in the zigzag direction. Copyright © 2016 John Wiley & Sons, Ltd.