标题： CuAlTe$_2$：一种有前景的块体热电材料 显示英文标题

标题： CuAlTe$_2$: A promising bulk thermoelectric material

摘要： 铜基闪锌矿材料的输运特性是使用全势线性增强平面波方法和玻尔兹曼半经典理论进行研究的。 所有研究的化合物均被评估为直接带隙半导体，这是基于Tran-Blaha改进的Becke-Johnson势。 在价带顶（VBM）附近发现的重带和轻带组合使这些材料具有良好的热电性能。 在研究的化合物中，CuAlTe$_2$被发现比CuGaTe$_2$更有前景，后者被认为是一种具有显著优值的高效热电材料。 关于CuAlTe$_2$的另一个有趣事实是，两种类型的载流子，即$n-$类型和$p-$类型，具有可比较的热电性能，这可能吸引良好的器件应用，并通过电子结构计算进行了详细解释。 显示英文摘要

摘要： Transport properties of Cu-based chalcopyrite materials are presented using the full potential linear augmented plane wave method and Boltzmann Semi-classical theory. All the studied compounds appear to be direct band gap semiconductors evaluated based on the Tran-Blaha modified Becke-Johnson potential. The heavy and light band combination found near the valence band maximum (VBM) drive these materials to possess good thermoelectric properties. Among the studied compounds, CuAlTe$_2$ is found to be more promising, in comparison with CuGaTe$_2$, which is reported to be an efficient thermoelectric material with appreciable figure of merit. Another interesting fact about CuAlTe$_2$ is the comparable thermoelectric properties possessed by both $n-$ type and $p-$ type carriers, which might attract good device applications and are explained in detail using the electronic structure calculations.