Abstract

Ideal thermoelectric material requires high power factor and low thermal conductivity. Two-dimensional structuring of bulk thermoelectric materials has been reported to be an effective way to achieving excellent thermoelectric performance. In this work, we proposed three two-dimensional Nowotny-Juza materials: NaZnP, NaZnAs, and NaZnSb. Based on the state-of-the-art first-principles calculations, it is revealed that the monolayers possess high stability, low cleavage energy, and excellent electronic transport performance with power factor of 0.65, 0.15 and 0.06 Wm−1K−2 respectively. Meanwhile, the monolayers exhibited ultra-low thermal conductivities of 1.16, 1.38, and 0.31 W⋅m−1⋅K−1 at 300 K, respectively. Such low thermal conductivities are mainly due to the larger scattering rates, resulting from the special cage structure of NaZnX (X = P, As, Sb) and weak ionic bond. As a result, their ZT values reach 2.59, 1.78, and 0.05 (at 300 K), respectively, and increase further to 6.03, 3.23, and 0.13 (at 700 K), respectively. The exceptional performance of NaZnX monolayers sheds light on their immense potential applications in thermoelectric devices.

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