论文标题
srgasnh结构稳定性和热电特性的第一原理预测
First-principles prediction of Structural Stability and Thermoelectric Properties of SrGaSnH
论文作者
论文摘要
基于地球丰富和无毒元素的热电材料在具有成本效益且环保的废热管理系统中非常有用。 SRGASNH的组成部分是土壤丰富且无毒的，因此我们选择了Srsngah来研究其结构稳定性和使用DFT，DFT，DFPT和半古典玻尔兹曼运输理论。我们的弹性和声音计算表明该化合物具有良好的结构稳定性。电子结构计算揭示了它是一个间接带隙（由MBJ+SOC）半导体。轻孔有效质量会导致沿X轴的电导率高于Z轴的电导率。在另一侧，弱的声子散射导致高晶格导热率〜1.5 w m-1k-1在300 K处。平面内和跨平面ZT的最大值分别为〜1（n型），0.8（p-Type）和0.6（n型），（n型），（0.2 p-Type），分别为700 K。本研究表明，这种化合物在环保的TE应用中具有强大的潜力。
Thermoelectric materials based on earth-abundant and non-toxic elements are very useful in cost-effective and eco-friendly waste heat management systems. The constituents of SrGaSnH are earth-abundant and non-toxic, thus we have chosen SrSnGaH to study its structural stability and thermoelectric properties by using DFT, DFPT, and semi-classical Boltzmann transport theory. Our elastic and phonons calculations show that the compound has good structural stability. The electronic structure calculation discloses that it is an indirect bandgap (0.63 eV by mBJ+SOC) semiconductor. Light band hole effective mass leads to higher electrical conductivity along x-axis than that of along z-axis. On the other side, the weak phonon scattering leads to high lattice thermal conductivity ~10.5 W m-1K-1 at 300 K. Although the power factor (PF) is very high along the x-axis (above 10 mW m-1K-2 at 300 K), such large kl dramatically reduces ZT. The maximum values of in-plane and cross-plane ZT are ~1 (n-type), 0.8 (p-type) and 0.6 (n-type), (0.2 p-type) at 700 K, respectively. The present study has revealed that this compound has strong potential in eco-friendly TE applications.
