Saeed Muhammad, Khan Banaras, Ahmad Iftikhar, Saleemi Awais Siddique, Rehman Najeebur, Rahnamaye Aliabad H A, Uddin Sarir
College of Nuclear Science and Engineering, East China University of Technology Nanchang 330013 China.
Center for Computational Materials Science, University of Malakand Chakdara Pakistan
RSC Adv. 2019 Aug 12;9(43):24981-24986. doi: 10.1039/c9ra03882e. eCollection 2019 Aug 8.
In this study, we explored the thermoelectric properties of the host thermoelectric materials (TM), namely, binary skutterudites, using a combination of simulations based on density functional theory and post-DFT Boltzmann's semiclassical theory. The calculations were performed close to the Fermi surface for the Seebeck coefficient and other thermoelectric parameters. Our results demonstrated that CoSb exhibited the highest Seebeck value at room temperature among all the compounds (CoP, CoAs, CoSb, IrP, IrAs, IrSb, RhAs, and RhSb), which confirmed that this compound is an ideal host material for thermoelectric applications. Furthermore, the calculated electrical conductivity values show that RhAs has the largest value of 3.736 × 10 Ω m. However, at high temperatures, the Seebeck values for all of these compounds are almost constant due to the activation of the minority charge carriers.
在本研究中，我们结合基于密度泛函理论的模拟和后密度泛函玻尔兹曼半经典理论，探索了主体热电材料（TM）即二元方钴矿的热电性质。针对塞贝克系数和其他热电参数，在费米表面附近进行了计算。我们的结果表明，在所有化合物（CoP、CoAs、CoSb、IrP、IrAs、IrSb、RhAs和RhSb）中，CoSb在室温下表现出最高的塞贝克值，这证实了该化合物是热电应用的理想主体材料。此外，计算得到的电导率值表明，RhAs的电导率值最大，为3.736×10Ω·m。然而，在高温下，由于少数载流子的激活，所有这些化合物的塞贝克值几乎恒定。
