High thermoelectric performance can be achieved in black phosphorus

TL;DR

This paper shows that black phosphorus has high thermoelectric efficiency, with potential for practical applications, and that doping with antimony can significantly enhance its performance based on first-principles calculations.

Contribution

It demonstrates, through theoretical calculations, that black phosphorus can achieve high thermoelectric performance, and that doping with Sb further enhances this property.

Findings

ZT value of 1.1 at elevated temperature

ZT can be increased to 5.4 with Sb doping

High thermoelectric performance achievable without complex structures

Abstract

Few-layer black phosphorus has recently emerged as a promising candidate for novel electronic and optoelectronic device. Here we demonstrate by first-principles calculations and Boltzmann theory that, black phosphorus could also have potential thermoelectric applications and a fair ZT value of 1.1 can be achieved at elevated temperature. Moreover, such value can be further increased to 5.4 by substituting P atom with Sb atom, giving nominal formula of P0.75Sb0.25. Our theoretical work suggests that high thermoelectric performance can be achieved without using complicated crystal structure or seeking for low-dimensional systems.