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

Abstract

Recently, monolayer of triphosphides (e.g., InP3, SnP3, and GaP3) attracts much attention due to their good thermoelectric performance. Herein, we predict a novel triphosphide monolayer AsP3 and comprehensively investigate its thermoelectric properties by combining first-principles calculations and semiclassical Boltzmann transport theory. The results show that AsP3 monolayer has an ultralow thermal conductivity of 0.36 and 0.55 Wm K−1 at room temperature along the armchair and zigzag direction. Surprisingly, its maximum Seebeck coefficient in the p-type doping reaches 2,860 µVK−1. Because of the ultralow thermal conductivity and ultrahigh Seebeck coefficient, the thermoelectric performance of AsP3 monolayer is excellent, and the maximum ZT of p-type can reach 3.36 at 500 K along the armchair direction, which is much higher than that of corresponding bulk AsP3 at the same temperature. Our work indicates that the AsP3 monolayer is the promising candidate in TE applications and will also stimulate experimental scientists’ interest in the preparation, characterization, and thermoelectric performance tuning.

Potential outstanding physical properties of novel black arsenic phosphorus As0.25P0.75/As0.75P0.25 phases: a first-principles investigation

“…Fan et al investigate the thermoelectric properties of a monolayer β-AsP3 and find that it has ultra-low thermal conductivity and ultra-high Seebeck coefficient at room temperature, with a thermoelectric figure of merit as high as 3.36 at 500 K. 38 Based on this advantage, the seven α-As 0.75 P 0.25 and As 0.25 P 0.75 As 0.75 P 0.25 and As 0.25 P 0.75 phases we designed may have potential applications in thermoelectric devices. We propose their corresponding one-dimensional devices under the device schematic shown in Fig.…”

High thermoelectric performance of two-dimensional SiPGaS/As heterostructures

“…Our designed heterostructure's thermoelectric performance is better than those of reported heterostructures and monolayers, as depicted in Fig. 11(a) and S4 † 22,69–89 . It is highly anticipated that TE materials with ZT avg > 1 can be practically used in a large temperature range.…”

Recent advances in stable arsenic–phosphorus: preparation, properties, and application

“…Due to its low phonon velocity value (1.91 km s −1 ), large Grüneisen parameter |γ| (16.17), and short phonon relaxation time (4.30 ps), the β-AsP monolayer exhibits an ultra-low |κ| 0.36 W m −1 K −1 (0.55 W m −1 K −1 ) at room temperature in the armchair (zigzag) direction. At 500 K, the maximum ZT of β-AsP monolayers can reach 3.36 (armchair direction) and 3.08 (zigzag direction) by optimal p-type doping, and these results also indicate that β-AsP is a potential thermoelectric material [74]. Sun et al investigated the thermal transport properties of α-AsP monolayers based on molecular dynamics simulations.…”