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.
Highlights
Thermoelectric (TE) materials are regarded as potential candidates to alleviate the energy and environment crisis by recycling waste heat (Elsheikh et al, 2014; Champier, 2017; Gao et al, 2016)
A plane wave basis with a cutoff energy of 500 eV and a 6 × 6 × 1-k-mesh are used for the structural relaxation of the Brillouin zone (BZ)
The phonon dispersions and the harmonic second-order interaction force constants (2nd IFCs) are calculated by using Vienna ab initio simulation package (VASP) and PHONOPY software (Togo and Tanaka, 2015), in which the 3 × 3 × 1 k-mesh within 4 × 4 × 1 supercell is adopted
Summary
Thermoelectric (TE) materials are regarded as potential candidates to alleviate the energy and environment crisis by recycling waste heat (Elsheikh et al, 2014; Champier, 2017; Gao et al, 2016). For the conversion efficiency of a TE material, it is characterized by the dimensionless figure of merit ZT S2σT/κ (Ding et al, 2016; Gandi and Schwingenschlögl, 2014), where S is the Seebeck coefficient, σ is the electronic conductivity, T is the absolute temperature, and κ is the thermal conductivity, respectively. Searching “electronic crystal-phonon glass” thermoelectric materials has great significance (Jiang et al, 2019). Due to the development of nanotechnology, new thermoelectric materials are constantly being discovered in recent years. Phosphorene sheds light on twodimensional (2D) layered materials in TE applications (Fei et al, 2014). Scientists make great effort to find novel materials with puckered layered structure
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