AUTHOR=Fan Liangshuang , Yang Hengyu , Xie Guofeng 

TITLE=Thermoelectric Properties of Arsenic Triphosphide (AsP3) Monolayer: A First-Principles Study

JOURNAL=Frontiers in Mechanical Engineering

VOLUME=7

YEAR=2021

URL=https://www.frontiersin.org/journals/mechanical-engineering/articles/10.3389/fmech.2021.702079

DOI=10.3389/fmech.2021.702079

ISSN=2297-3079

ABSTRACT=<p>Recently, monolayer of triphosphides (e.g., InP<sub>3</sub>, SnP<sub>3</sub>, and GaP<sub>3</sub>) attracts much attention due to their good thermoelectric performance. Herein, we predict a novel triphosphide monolayer AsP<sub>3</sub> and comprehensively investigate its thermoelectric properties by combining first-principles calculations and semiclassical Boltzmann transport theory. The results show that AsP<sub>3</sub> monolayer has an ultralow thermal conductivity of 0.36 and 0.55 Wm K<sup>−1</sup> at room temperature along the armchair and zigzag direction. Surprisingly, its maximum Seebeck coefficient in the p-type doping reaches 2,860 µVK<sup>−1</sup>. Because of the ultralow thermal conductivity and ultrahigh Seebeck coefficient, the thermoelectric performance of AsP<sub>3</sub> monolayer is excellent, and the maximum <italic>ZT</italic> of p-type can reach 3.36 at 500 K along the armchair direction, which is much higher than that of corresponding bulk AsP<sub>3</sub> at the same temperature. Our work indicates that the AsP<sub>3</sub> monolayer is the promising candidate in TE applications and will also stimulate experimental scientists’ interest in the preparation, characterization, and thermoelectric performance tuning.</p>