First-Principles Study of Strain Effect on Thermoelectric Properties of LaP and LaAs

Abstract

Rare-earth monopnictides have attracted much attention due to their unusual electronic and topological properties for potential device applications. Here, we study rock-salt structured lanthanum monopnictides LaX (X = P, As) by density functional theory (DFT) simulations. We show systematically that a meta-GGA functional combined with scissor correction can efficiently and accurately compute electronic structures on a fine DFT $k$-grid, which is necessary for converging thermoelectric calculations. We also show that strain engineering can effectively improve thermoelectric performance. Under the optimal condition of 2% tensile strain and carrier concentration $n=3\times 10^{20}{\text{cm}}^{-3}$, LaP at temperature 1200 K can achieve a figure of merit $ZT$ value $>2$, which is enhanced by 90% compared to the unstrained value. With carrier doping and strain engineering, lanthanum monopnictides thereby could be promising high-temperature thermoelectric materials.

arXiv comment8 pages, 7 figures, with supplemental materials

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• Machine Learning and First-Principles Predictions of Materials with Low Lattice Thermal Conductivity