论文标题
电子和声子对新发现的Half-Heusler Alloys XHFPB的热电特性的贡献（X = Ni，Pd和Pt）
Electronic and phonon contributions to the Thermoelectric properties of newly discovered half-Heusler alloys XHfPb (X= Ni, Pd, and Pt)
论文作者
论文摘要
在这项工作中，我们通过通过第一原理来计算功率因数和晶状体导热率来计算XHFPB（x = ni，pd和pt）优点的热电图。我们进行合理的近似值：我们使用恒定的松弛时间近似（CRTA）来计算电子传输贡献和修改的Debye-Callaway模型来计算晶格电导率。我们还报告了这些半导体的介电特性和modegrüneisen参数。毫不奇怪，我们发现平均Grüneisen系数与Tehrmal电导率相关。接下来，我们认为从ZRHFPB上的实验数据中考虑了一个现实的放松时间$τ$和载体浓度$ n $，并获得了功绩$ ZT $的图作为温度的函数。我们的主要发现是，尽管PT与Ni和Pd是等电性，但PTHFPB的$ ZT $较大，并且与其他两种材料的行为不同，这表明PTHFPB更适合高温热电发电机。
In this work we calculate the thermoelectric figure of merit of XHfPb (X= Ni, Pd, and Pt) by computing the both the power factor and the lattice thermal conductivity by first principles. We make reasonable approximations: we use the Constant Relaxation Time Approximation (CRTA) to compute the electron transport contribution and the modified Debye-Callaway model to calculate the thermal lattice conductivity. We also report the dielectric properties of these semiconductors and the mode Grüneisen parameters. Not surprisingly we find that the average Grüneisen coefficient correlates with the tehrmal conductivity. Next, we consider a realistic relaxation time $τ$ and carrier concentration $n$ from experimental data on ZrHfPb and obtain the figure of merit $ZT$ as a function of temperature. Our main finding is that despite the Pt is isoelectronic with Ni and Pd, the $ZT$ of PtHfPb is larger and behaves differently from the other two materials, suggesting that PtHfPb is better suited for high temperature thermoelectric generators.
