High thermoelectric performance can be achieved in black phosphorus

Few-layer black phosphorus has recently emerged as a promising candidate for novel electronic and optoelectronic devices. 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 about 1.1 can be achieved at elevated temperature. Moreover, such a value can be further increased to 5.4 by substituting the P atom with the Sb atom, giving a nominal formula of P0.75Sb0.25. Our theoretical work suggests that high thermoelectric performance can be achieved without using complicated crystal structures or seeking for low-dimensional systems.